(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one

C172H208O18 — CID 159225197

IUPAC(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CCC3=C(CC[C@]4(C)C[C@H](O)C=C34)[C@]2(C)C=CC1=O.C[C@@]12CCC3=C(CCC4=CC(=O)C=C[C@@]43C)C1=C[C@H](O)C2.C[C@@]12CCC3=C(CCC4=CC(=O)C=C[C@]43C)C1=C[C@H](O)C2.C[C@@]12CC[C@@]3(C)C(=C1C[C@H](O)C2)CCc1cc(O)ccc13.C[C@@]12CC[C@]3(C)C(=C1C[C@H](O)C2)CCc1cc(O)ccc13.C[C@]12CCC3=C(CCC4=CC(=O)C=C[C@@]43C)C1=C[C@@H](O)C2.C[C@]12CCC3=C(CCC4=CC(=O)C=C[C@]43C)C1=C[C@@H](O)C2.C[C@]12CC[C@@]3(C)C(=C1C[C@@H](O)C2)CCc1cc(O)ccc13.C[C@]12CC[C@]3(C)C(=C1C[C@@H](O)C2)CCc1cc(O)ccc13
InChIInChI=1S/C20H24O2.4C19H24O2.4C19H22O2/c1-12-15-5-4-14-16(20(15,3)9-7-18(12)22)6-8-19(2)11-13(21)10-17(14)19;4*1-18-7-8-19(2)15-6-4-13(20)9-12(15)3-5-16(19)17(18)10-14(21)11-18;4*1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h7,9-10,13,21H,4-6,8,11H2,1-3H3;4*4,6,9,14,20-21H,3,5,7-8,10-11H2,1-2H3;4*5,8-10,14,21H,3-4,6-7,11H2,1-2H3/t13-,19-,20-;2*14-,18-,19+;2*14-,18-,19-;2*14-,18-,19+;2*14-,18-,19-/m110101010/s1
InChIKeyKSESWMJUFQMODM-YSWCQQNQSA-N
MW2563.54 g/mol
LogP33.98
Rot. Bonds

About (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one

(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 159225197) has the molecular formula C172H208O18 and a molecular weight of 2563.54 g/mol. Its IUPAC name is (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID159225197
Molecular FormulaC172H208O18
Molecular Weight2563.54 g/mol
Exact Mass2561.54
IUPAC Name(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CCC3=C(CC[C@]4(C)C[C@H](O)C=C34)[C@]2(C)C=CC1=O.C[C@@]12CCC3=C(CCC4=CC(=O)C=C[C@@]43C)C1=C[C@H](O)C2.C[C@@]12CCC3=C(CCC4=CC(=O)C=C[C@]43C)C1=C[C@H](O)C2.C[C@@]12CC[C@@]3(C)C(=C1C[C@H](O)C2)CCc1cc(O)ccc13.C[C@@]12CC[C@]3(C)C(=C1C[C@H](O)C2)CCc1cc(O)ccc13.C[C@]12CCC3=C(CCC4=CC(=O)C=C[C@@]43C)C1=C[C@@H](O)C2.C[C@]12CCC3=C(CCC4=CC(=O)C=C[C@]43C)C1=C[C@@H](O)C2.C[C@]12CC[C@@]3(C)C(=C1C[C@@H](O)C2)CCc1cc(O)ccc13.C[C@]12CC[C@]3(C)C(=C1C[C@@H](O)C2)CCc1cc(O)ccc13
InChIInChI=1S/C20H24O2.4C19H24O2.4C19H22O2/c1-12-15-5-4-14-16(20(15,3)9-7-18(12)22)6-8-19(2)11-13(21)10-17(14)19;4*1-18-7-8-19(2)15-6-4-13(20)9-12(15)3-5-16(19)17(18)10-14(21)11-18;4*1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h7,9-10,13,21H,4-6,8,11H2,1-3H3;4*4,6,9,14,20-21H,3,5,7-8,10-11H2,1-2H3;4*5,8-10,14,21H,3-4,6-7,11H2,1-2H3/t13-,19-,20-;2*14-,18-,19+;2*14-,18-,19-;2*14-,18-,19+;2*14-,18-,19-/m110101010/s1
InChIKeyKSESWMJUFQMODM-YSWCQQNQSA-N
XLogP33.98
TPSA348.34 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002563.54
LogP ≤ 533.98
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 156531437
(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 156531418
(9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 163883258
(10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 164675356
7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 157082028
4,4-dideuterio-6-hydroxy-1,3-dihydroquinolin-2-one
CID 59504541
7-hydroxy-3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
CID 12702349
(2R,4R,6S,7S)-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraene-6,14-diol
CID 11087764
2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 139025829
(4aR)-7-methoxy-4a-methyl-8-propan-2-yl-9,10-dihydrophenanthren-2-one
CID 134952232
[(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
CID 57103049
5-hydroxy-15-methoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2(7),3,5,12,15-pentaen-14-one;2,2,2-trifluoroacetic acid;hydrate
CID 21153573

Frequently Asked Questions

What is the IUPAC name of (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one (CID 159225197) is (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one is CC1=C2CCC3=C(CC[C@]4(C)C[C@H](O)C=C34)[C@]2(C)C=CC1=O.C[C@@]12CCC3=C(CCC4=CC(=O)C=C[C@@]43C)C1=C[C@H](O)C2.C[C@@]12CCC3=C(CCC4=CC(=O)C=C[C@]43C)C1=C[C@H](O)C2.C[C@@]12CC[C@@]3(C)C(=C1C[C@H](O)C2)CCc1cc(O)ccc13.C[C@@]12CC[C@]3(C)C(=C1C[C@H](O)C2)CCc1cc(O)ccc13.C[C@]12CCC3=C(CCC4=CC(=O)C=C[C@@]43C)C1=C[C@@H](O)C2.C[C@]12CCC3=C(CCC4=CC(=O)C=C[C@]43C)C1=C[C@@H](O)C2.C[C@]12CC[C@@]3(C)C(=C1C[C@@H](O)C2)CCc1cc(O)ccc13.C[C@]12CC[C@]3(C)C(=C1C[C@@H](O)C2)CCc1cc(O)ccc13.
What is the InChIKey of (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is KSESWMJUFQMODM-YSWCQQNQSA-N. The full InChI is InChI=1S/C20H24O2.4C19H24O2.4C19H22O2/c1-12-15-5-4-14-16(20(15,3)9-7-18(12)22)6-8-19(2)11-13(21)10-17(14)19;4*1-18-7-8-19(2)15-6-4-13(20)9-12(15)3-5-16(19)17(18)10-14(21)11-18;4*1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h7,9-10,13,21H,4-6,8,11H2,1-3H3;4*4,6,9,14,20-21H,3,5,7-8,10-11H2,1-2H3;4*5,8-10,14,21H,3-4,6-7,11H2,1-2H3/t13-,19-,20-;2*14-,18-,19+;2*14-,18-,19-;2*14-,18-,19+;2*14-,18-,19-/m110101010/s1.
What are the key properties of (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 2563.54 g/mol, XLogP of 33.98, 0 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 159225197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).