(8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C31H42O3 — CID 129295332

IUPAC(8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOc1ccc(C2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(C)C3CC3)[C@@H]3CCC4=CC(=O)CC[C@]4(C)C23)cc1
InChIInChI=1S/C31H42O3/c1-19(20-5-6-20)31(33)16-14-27-25-12-9-22-17-23(32)13-15-29(22,2)28(25)26(18-30(27,31)3)21-7-10-24(34-4)11-8-21/h7-8,10-11,17,19-20,25-28,33H,5-6,9,12-16,18H2,1-4H3/t19?,25-,26?,27-,28?,29-,30-,31+/m0/s1
InChIKeyXUPIAHADKBZODQ-IXLDPGJPSA-N
MW462.67 g/mol
LogP6.70
Rot. Bonds4

About (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 129295332) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID129295332
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Name(8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOc1ccc(C2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(C)C3CC3)[C@@H]3CCC4=CC(=O)CC[C@]4(C)C23)cc1
InChIInChI=1S/C31H42O3/c1-19(20-5-6-20)31(33)16-14-27-25-12-9-22-17-23(32)13-15-29(22,2)28(25)26(18-30(27,31)3)21-7-10-24(34-4)11-8-21/h7-8,10-11,17,19-20,25-28,33H,5-6,9,12-16,18H2,1-4H3/t19?,25-,26?,27-,28?,29-,30-,31+/m0/s1
InChIKeyXUPIAHADKBZODQ-IXLDPGJPSA-N
XLogP6.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10R,13S)-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 145342869
(8S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154825102
(10R,13S,17S)-17-(1,2-dihydroxyethyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91746426
(8S,10R,11S,13S,14S,17S)-17-(2-cyclopropylethynyl)-11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129295279
(8S,9R,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-methoxyprop-1-ynyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134415610
17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045762
11-[4-(disulfanyloxy)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045613
[(2S)-2-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 50989953
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 101198720
[(2S)-2-[(8R,9R,10R,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 125029837
11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045626
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534

Frequently Asked Questions

What is the IUPAC name of (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 129295332) is (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is COc1ccc(C2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(C)C3CC3)[C@@H]3CCC4=CC(=O)CC[C@]4(C)C23)cc1.
What is the InChIKey of (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is XUPIAHADKBZODQ-IXLDPGJPSA-N. The full InChI is InChI=1S/C31H42O3/c1-19(20-5-6-20)31(33)16-14-27-25-12-9-22-17-23(32)13-15-29(22,2)28(25)26(18-30(27,31)3)21-7-10-24(34-4)11-8-21/h7-8,10-11,17,19-20,25-28,33H,5-6,9,12-16,18H2,1-4H3/t19?,25-,26?,27-,28?,29-,30-,31+/m0/s1.
What are the key properties of (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 462.67 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129295332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).