17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one

C21H24O2 — CID 18000936

IUPAC17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3C(=C)CC21C
InChIInChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3
InChIKeyYJSTYQGZKJHXLN-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.43
Rot. Bonds

About 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one

17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 18000936) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID18000936
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3C(=C)CC21C
InChIInChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3
InChIKeyYJSTYQGZKJHXLN-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-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

(8S,9S,10R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 129317582
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;methane
CID 24821211
acetic acid;(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 87095650
(8S,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 69277877
(2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid
CID 57323533
(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 11150749
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
(8R,9S,10R,13S,14S,16S)-17-ethynyl-16,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139025742
[(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate
CID 10098197
(8S,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 71587177
(8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22803981
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263

Frequently Asked Questions

What is the IUPAC name of 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 18000936) is 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one is C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3C(=C)CC21C.
What is the InChIKey of 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YJSTYQGZKJHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3.
What are the key properties of 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one?
17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 308.42 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18000936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).