(8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C23H30O3 — CID 71583320

IUPAC(8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C23H30O3/c1-4-14-11-19-17-6-5-15-12-16(25)7-9-22(15,2)18(17)8-10-23(19,3)21(14)20(26)13-24/h7-9,12,14,17,19,21,24H,4-6,10-11,13H2,1-3H3/t14-,17-,19+,21-,22+,23+/m1/s1
InChIKeyASXNJPAHYXJIAW-OYLUHIHXSA-N
MW354.49 g/mol
LogP4.03
Rot. Bonds3

About (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 71583320) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID71583320
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO
InChIInChI=1S/C23H30O3/c1-4-14-11-19-17-6-5-15-12-16(25)7-9-22(15,2)18(17)8-10-23(19,3)21(14)20(26)13-24/h7-9,12,14,17,19,21,24H,4-6,10-11,13H2,1-3H3/t14-,17-,19+,21-,22+,23+/m1/s1
InChIKeyASXNJPAHYXJIAW-OYLUHIHXSA-N
XLogP4.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 71583320) is (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO.
What is the InChIKey of (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ASXNJPAHYXJIAW-OYLUHIHXSA-N. The full InChI is InChI=1S/C23H30O3/c1-4-14-11-19-17-6-5-15-12-16(25)7-9-22(15,2)18(17)8-10-23(19,3)21(14)20(26)13-24/h7-9,12,14,17,19,21,24H,4-6,10-11,13H2,1-3H3/t14-,17-,19+,21-,22+,23+/m1/s1.
What are the key properties of (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 354.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71583320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).