(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

C20H24O2 — CID 90755801

IUPAC(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESCC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIInChI=1S/C20H24O2/c1-3-12-10-17-15(14-5-4-13(21)11-16(12)14)8-9-20(2)18(17)6-7-19(20)22/h3-5,11,15,17-18,21H,6-10H2,1-2H3/t15-,17-,18+,20+/m1/s1
InChIKeyGVQMBGILJRZJOU-LBKNJMOBSA-N
MW296.41 g/mol
LogP4.68
Rot. Bonds

About (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 90755801) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID90755801
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESCC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIInChI=1S/C20H24O2/c1-3-12-10-17-15(14-5-4-13(21)11-16(12)14)8-9-20(2)18(17)6-7-19(20)22/h3-5,11,15,17-18,21H,6-10H2,1-2H3/t15-,17-,18+,20+/m1/s1
InChIKeyGVQMBGILJRZJOU-LBKNJMOBSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
CID 139026149
3-hydroxy-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 143906778
(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 54338170
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
[(6S,8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 102187598
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 59958339
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(6R,8R,9S,13S,14S)-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 13058339

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (CID 90755801) is (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is CC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21.
What is the InChIKey of (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is GVQMBGILJRZJOU-LBKNJMOBSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-12-10-17-15(14-5-4-13(21)11-16(12)14)8-9-20(2)18(17)6-7-19(20)22/h3-5,11,15,17-18,21H,6-10H2,1-2H3/t15-,17-,18+,20+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 296.41 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90755801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).