23696298
  -OEChem-02171517402D

 75 77  0     1  0  0  0  0  0999 V2000
   14.3424    4.7668    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.9506   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    3.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3854    4.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -2.6154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.1154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -2.6222    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.8107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -3.6638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.6569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.1399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.6711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -3.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -3.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    2.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  2  1  6  0  0  0
  2 66  1  0  0  0  0
 27  3  1  6  0  0  0
  3 70  1  0  0  0  0
  4 31  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 73  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 37  1  6  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  1  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 23 55  1  0  0  0  0
 24 27  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23696298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OCAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgAQCAAADxThgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACEBIAgCAEQAAEFgCQAAGY6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetate

> <PUBCHEM_IUPAC_NAME>
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20?,21-,24+,25?,26-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
AAYACJGHNRIFCT-LOISZIMTSA-M

> <PUBCHEM_EXACT_MASS>
471.296068

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42NNaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
471.605149

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CCC3[C@H]2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.296068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_NONSTANDARDBOND>
1  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  35  5
11  36  3
12  25  3
13  37  6
14  38  5
17  2  6
23  29  6
27  3  6
8  34  6
9  22  5

$$$$
