246983
  -OEChem-01170813082D

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    7.9288   -1.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0789   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8467   -4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848    0.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674    1.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6347    3.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  1 72  1  0  0  0  0
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  5  8  1  0  0  0  0
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  5 22  1  1  0  0  0
  6  8  2  0  0  0  0
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 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  6  0  0  0
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 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
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 23 63  1  0  0  0  0
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 24 66  1  0  0  0  0
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 26 71  1  0  0  0  0
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 27 74  1  0  0  0  0
 28 29  2  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyRIAAAAAAAETIAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
7.7

> <PUBCHEM_EXACT_MASS>
426.386166

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
426.7174

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
17  26  6
2  18  5
3  19  6
4  32  6
5  22  5
7  33  6

$$$$

