(8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one

C21H30O2 — CID 57160780

IUPAC(8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
SMILESCCC1=CC[C@H]2[C@@H]3CC=C4CC(O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)12-19(23)21(14,3)18(16)9-10-20(13,17)2/h5-6,15-18,22H,4,7-12H2,1-3H3/t15?,16-,17-,18-,20+,21-/m0/s1
InChIKeyBLPDIVDSXLLVGC-OZWNXQLASA-N
MW314.47 g/mol
LogP4.44
Rot. Bonds1

About (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one

(8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one (PubChem CID 57160780) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
PubChem CID57160780
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
SMILESCCC1=CC[C@H]2[C@@H]3CC=C4CC(O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)12-19(23)21(14,3)18(16)9-10-20(13,17)2/h5-6,15-18,22H,4,7-12H2,1-3H3/t15?,16-,17-,18-,20+,21-/m0/s1
InChIKeyBLPDIVDSXLLVGC-OZWNXQLASA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one?
The IUPAC name of (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one (CID 57160780) is (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one is CCC1=CC[C@H]2[C@@H]3CC=C4CC(O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one?
The InChIKey is BLPDIVDSXLLVGC-OZWNXQLASA-N. The full InChI is InChI=1S/C21H30O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)12-19(23)21(14,3)18(16)9-10-20(13,17)2/h5-6,15-18,22H,4,7-12H2,1-3H3/t15?,16-,17-,18-,20+,21-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one?
(8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one has a molecular weight of 314.47 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 57160780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).