(8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C20H26O2 — CID 70168593

IUPAC(8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=CC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)C(=CCC3O)[C@H]12
InChIInChI=1S/C20H26O2/c1-3-12-10-13-11-14(21)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)22/h3,6,11-12,15-16,18-19,22H,1,4-5,7-10H2,2H3/t12?,15-,16+,18?,19+,20-/m0/s1
InChIKeyGMGCIRYYOQOUIP-IKHIBFAOSA-N
MW298.43 g/mol
LogP3.82
Rot. Bonds1

About (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70168593) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70168593
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC=CC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)C(=CCC3O)[C@H]12
InChIInChI=1S/C20H26O2/c1-3-12-10-13-11-14(21)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)22/h3,6,11-12,15-16,18-19,22H,1,4-5,7-10H2,2H3/t12?,15-,16+,18?,19+,20-/m0/s1
InChIKeyGMGCIRYYOQOUIP-IKHIBFAOSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115335
(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417
(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a-methyl-3,4,4a,4b,5,6,7,8,10a,10b,11,12-dodecahydrochrysen-2-one
CID 11437646
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(13S,17S)-17-but-3-en-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781681
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-18-ethenyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844660
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70168593) is (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=CC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)C(=CCC3O)[C@H]12.
What is the InChIKey of (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is GMGCIRYYOQOUIP-IKHIBFAOSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-12-10-13-11-14(21)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)22/h3,6,11-12,15-16,18-19,22H,1,4-5,7-10H2,2H3/t12?,15-,16+,18?,19+,20-/m0/s1.
What are the key properties of (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 298.43 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70168593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).