8931
  -OEChem-11021115572D

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 52106  1  0  0  0  0
 52107  1  0  0  0  0
 53 56  1  0  0  0  0
 53108  1  0  0  0  0
 53109  1  0  0  0  0
 54110  1  0  0  0  0
 54111  1  0  0  0  0
 54112  1  0  0  0  0
 55114  1  0  0  0  0
 55115  1  0  0  0  0
 55116  1  0  0  0  0
 56117  1  0  0  0  0
 56118  1  0  0  0  0
 56119  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAaIAAAA8eMECBIkAAGCwAAAAHgAACAAAD3zhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAATEBIAgAAGQAAFAACXAAHw8P8PgAAAAAAAAADCAAYQADCAAYQADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HYTGGNIMZXFORS-MGYKWWNKSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
793.424856

> <PUBCHEM_MOLECULAR_FORMULA>
C41H63NO14

> <PUBCHEM_MOLECULAR_WEIGHT>
793.93722

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
219

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
793.424856

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
50  14  6
16  22  5
17  32  6
18  57  6
19  2  5
20  58  5
21  59  6
25  63  6
29  68  5
24  3  5
36  79  5
23  4  6
40  46  6
47  52  6
26  5  5
28  6  5
30  7  6
31  8  6
34  9  6

$$$$

