(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one

C21H28O — CID 54174630

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3C=CC4=CCC=C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H28O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)19(16)18(22)13-21(14,17)3/h6-8,10,12,14,16-17,19H,4-5,9,11,13H2,1-3H3/t14-,16-,17-,19+,20-,21+/m0/s1
InChIKeyOXKMGGMLNLFMJG-OMJRXLNPSA-N
MW296.45 g/mol
LogP5.10
Rot. Bonds1

About (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one (PubChem CID 54174630) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one
PubChem CID54174630
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one
SMILESCC[C@H]1CC[C@H]2[C@@H]3C=CC4=CCC=C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H28O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)19(16)18(22)13-21(14,17)3/h6-8,10,12,14,16-17,19H,4-5,9,11,13H2,1-3H3/t14-,16-,17-,19+,20-,21+/m0/s1
InChIKeyOXKMGGMLNLFMJG-OMJRXLNPSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one (CID 54174630) is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one is CC[C@H]1CC[C@H]2[C@@H]3C=CC4=CCC=C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is OXKMGGMLNLFMJG-OMJRXLNPSA-N. The full InChI is InChI=1S/C21H28O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)19(16)18(22)13-21(14,17)3/h6-8,10,12,14,16-17,19H,4-5,9,11,13H2,1-3H3/t14-,16-,17-,19+,20-,21+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one?
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 296.45 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 54174630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).