(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

C25H32O2 — CID 67617237

IUPAC(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
SMILESCc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C25H32O2/c1-15-3-5-16(6-4-15)21-14-25(2)22(11-12-23(25)27)20-9-7-17-13-18(26)8-10-19(17)24(20)21/h3-6,13,19-24,27H,7-12,14H2,1-2H3/t19-,20-,21+,22-,23-,24+,25-/m0/s1
InChIKeySENSPPNYRVTMAD-JLCAUDOKSA-N
MW364.53 g/mol
LogP5.19
Rot. Bonds1

About (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

(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 (PubChem CID 67617237) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67617237
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name(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
SMILESCc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C25H32O2/c1-15-3-5-16(6-4-15)21-14-25(2)22(11-12-23(25)27)20-9-7-17-13-18(26)8-10-19(17)24(20)21/h3-6,13,19-24,27H,7-12,14H2,1-2H3/t19-,20-,21+,22-,23-,24+,25-/m0/s1
InChIKeySENSPPNYRVTMAD-JLCAUDOKSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-(4-morpholin-4-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142320847
(8R,11S,13S,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 176554210
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 22105371
(8S,9S,10R,11R,13S,14S,17S)-13-ethyl-11,17-dihydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11822863
(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
(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983
(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
(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
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is SENSPPNYRVTMAD-JLCAUDOKSA-N. The full InChI is InChI=1S/C25H32O2/c1-15-3-5-16(6-4-15)21-14-25(2)22(11-12-23(25)27)20-9-7-17-13-18(26)8-10-19(17)24(20)21/h3-6,13,19-24,27H,7-12,14H2,1-2H3/t19-,20-,21+,22-,23-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.53 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67617237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).