20055994
  -OEChem-09292208502D

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    9.8070    2.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    4.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968   -0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20055994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
995

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAAAgCIAoDQCAAAAAAgAAAACAEAAEgAEBIAAAAAQAAEwAAIAQOLzPDPgAAAAAAAAABAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-6-[(3<I>S</I>,5<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,15<I>S</I>,17<I>R</I>)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-2-methyl-4-oxidanylidene-6-[(3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-3,15-bis(oxidanyl)-11-oxidanylidene-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-11-keto-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)/t16-,17?,20-,22+,23+,24+,28+,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPYHGMCHNBTMDB-GOGDEKJESA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
502.32943918

> <PUBCHEM_MOLECULAR_FORMULA>
C30H46O6

> <PUBCHEM_MOLECULAR_WEIGHT>
502.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.32943918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  1  6
10  27  5
13  39  6
20  31  6
25  3  5
34  35  3
7  22  6
8  23  5
9  37  6

$$$$
