(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one

C23H32O3 — CID 73212112

IUPAC(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC=CC1(O)C[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C23H32O3/c1-5-23(25)14-19-17-8-7-15-13-16(26-6-2)9-11-21(15,3)18(17)10-12-22(19,4)20(23)24/h5,7,13,17-19,25H,1,6,8-12,14H2,2-4H3/t17-,18+,19+,21+,22+,23?/m1/s1
InChIKeyKISIDHWAJWQVLX-UCPDIXLFSA-N
MW356.51 g/mol
LogP4.58
Rot. Bonds3

About (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 73212112) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID73212112
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC=CC1(O)C[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C23H32O3/c1-5-23(25)14-19-17-8-7-15-13-16(26-6-2)9-11-21(15,3)18(17)10-12-22(19,4)20(23)24/h5,7,13,17-19,25H,1,6,8-12,14H2,2-4H3/t17-,18+,19+,21+,22+,23?/m1/s1
InChIKeyKISIDHWAJWQVLX-UCPDIXLFSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethyl-3'-methylidenespiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 67673841
[(8R,9S,10R,13S,14S,15S)-3-ethoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 68560180
(8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 71617064
[(2S)-2-[(17R)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 137428917
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 18604953
(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
CID 10883074

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one (CID 73212112) is (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one is C=CC1(O)C[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is KISIDHWAJWQVLX-UCPDIXLFSA-N. The full InChI is InChI=1S/C23H32O3/c1-5-23(25)14-19-17-8-7-15-13-16(26-6-2)9-11-21(15,3)18(17)10-12-22(19,4)20(23)24/h5,7,13,17-19,25H,1,6,8-12,14H2,2-4H3/t17-,18+,19+,21+,22+,23?/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 356.51 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 73212112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).