(8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C29H38O3 — CID 67618516

IUPAC(8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C29H38O3/c1-3-19-5-7-20(8-6-19)25-18-28(2)26(13-15-29(28,32)14-4-16-30)24-11-9-21-17-22(31)10-12-23(21)27(24)25/h4-8,14,17,23-27,30,32H,3,9-13,15-16,18H2,1-2H3/b14-4-/t23-,24-,25+,26-,27+,28-,29-/m0/s1
InChIKeyKZGVVYGPPCUPAK-MHKCLLNXSA-N
MW434.62 g/mol
LogP5.36
Rot. Bonds4

About (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67618516) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67618516
Molecular FormulaC29H38O3
Molecular Weight434.62 g/mol
Exact Mass434.28
IUPAC Name(8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C29H38O3/c1-3-19-5-7-20(8-6-19)25-18-28(2)26(13-15-29(28,32)14-4-16-30)24-11-9-21-17-22(31)10-12-23(21)27(24)25/h4-8,14,17,23-27,30,32H,3,9-13,15-16,18H2,1-2H3/b14-4-/t23-,24-,25+,26-,27+,28-,29-/m0/s1
InChIKeyKZGVVYGPPCUPAK-MHKCLLNXSA-N
XLogP5.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,11R,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67784603
(4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 67652361
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
2-[(8R,9S,10R,11S,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 22853951
(13R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methylspiro[2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-one
CID 70992356
[4-[(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]carbamic acid
CID 139299876
(8R,9S,10R,11S,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 145342879
(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67617237
(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[3-fluoro-4-(2-methylpropyl)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162030881
(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87844621

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 67618516) is (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1.
What is the InChIKey of (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is KZGVVYGPPCUPAK-MHKCLLNXSA-N. The full InChI is InChI=1S/C29H38O3/c1-3-19-5-7-20(8-6-19)25-18-28(2)26(13-15-29(28,32)14-4-16-30)24-11-9-21-17-22(31)10-12-23(21)27(24)25/h4-8,14,17,23-27,30,32H,3,9-13,15-16,18H2,1-2H3/b14-4-/t23-,24-,25+,26-,27+,28-,29-/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 434.62 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67618516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).