(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

C24H30O2S — CID 11876023

IUPAC(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]3CC(=Cc4cccs4)C(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/t17-,19-,20+,21-,23+,24+/m1/s1
InChIKeyIWWSCPLMANPYFX-OMWOTYHLSA-N
MW382.57 g/mol
LogP5.63
Rot. Bonds1

About (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11876023) has the molecular formula C24H30O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11876023
Molecular FormulaC24H30O2S
Molecular Weight382.57 g/mol
Exact Mass382.20
IUPAC Name(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]3CC(=Cc4cccs4)C(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/t17-,19-,20+,21-,23+,24+/m1/s1
InChIKeyIWWSCPLMANPYFX-OMWOTYHLSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-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

(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124898089
(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-phenylthiophen-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124906888
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897855
(8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 177411560
(3R,8S,9R,10R,13S,14R,16E)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124712099
3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71962348
(3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124769496
(3S,5R,8R,9S,10S,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567155
(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124904724
(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrate
CID 139058328

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11876023) is (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]3CC(=Cc4cccs4)C(=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IWWSCPLMANPYFX-OMWOTYHLSA-N. The full InChI is InChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/t17-,19-,20+,21-,23+,24+/m1/s1.
What are the key properties of (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 382.57 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11876023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).