(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C21H28O3 — CID 154186995

IUPAC(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=CCO)CC[C@@H]12
InChIInChI=1S/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h3,5,8,11,16-19,22,24H,4,6-7,9-10,12H2,1-2H3/t16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyLXYIDFKPKJUNGG-LEZSPFLNSA-N
MW328.45 g/mol
LogP3.18
Rot. Bonds1

About (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 154186995) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID154186995
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=CCO)CC[C@@H]12
InChIInChI=1S/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h3,5,8,11,16-19,22,24H,4,6-7,9-10,12H2,1-2H3/t16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyLXYIDFKPKJUNGG-LEZSPFLNSA-N
XLogP3.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51024857
(6R,8S,9S,10R,11S,13S,14S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572857
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
[2-[(8R,9R,10R,11R,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036376
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88826996
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
CID 69351296
(5S,7'S)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 71120020
(1'R,5S,7'S,11'R)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 51012228

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 154186995) is (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=CCO)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LXYIDFKPKJUNGG-LEZSPFLNSA-N. The full InChI is InChI=1S/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h3,5,8,11,16-19,22,24H,4,6-7,9-10,12H2,1-2H3/t16-,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 328.45 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154186995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).