(5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C26H35ClO — CID 124903352

IUPAC(5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C/C(=C/c1ccccc1Cl)[C@@H]2O
InChIInChI=1S/C26H35ClO/c1-25-13-6-5-8-19(25)10-11-20-21(25)12-14-26(2)22(20)16-18(24(26)28)15-17-7-3-4-9-23(17)27/h3-4,7,9,15,19-22,24,28H,5-6,8,10-14,16H2,1-2H3/b18-15-/t19-,20+,21-,22-,24+,25+,26-/m1/s1
InChIKeyPJVYRWWVEKBKTG-OZJGGZRMSA-N
MW399.02 g/mol
LogP7.13
Rot. Bonds1

About (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

(5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 124903352) has the molecular formula C26H35ClO and a molecular weight of 399.02 g/mol. Its IUPAC name is (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID124903352
Molecular FormulaC26H35ClO
Molecular Weight399.02 g/mol
Exact Mass398.24
IUPAC Name(5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C/C(=C/c1ccccc1Cl)[C@@H]2O
InChIInChI=1S/C26H35ClO/c1-25-13-6-5-8-19(25)10-11-20-21(25)12-14-26(2)22(20)16-18(24(26)28)15-17-7-3-4-9-23(17)27/h3-4,7,9,15,19-22,24,28H,5-6,8,10-14,16H2,1-2H3/b18-15-/t19-,20+,21-,22-,24+,25+,26-/m1/s1
InChIKeyPJVYRWWVEKBKTG-OZJGGZRMSA-N
XLogP7.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.02
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol 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

(3R,5R,8R,9S,10S,13S,14S,16E,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99567090
(3S,5S,8S,9R,10S,13R,14R,16Z,17R)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897280
16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 4508399
(5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 34685346
(5R,8R,9S,10S,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567199
(5S,8R,9S,10S,13S,14S,16E,17R)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567196
(3S,5S,8S,9R,10S,13R,14R,16Z,17S)-16-[(2,3-dichlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124903024
(5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11891900
(5R,8R,9S,10S,13S,14S,16E,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567164
(5R,8R,9S,10S,13S,14S,16Z,17R)-16-[(2-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567035
(16E)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75124126
(5R,8S,9R,10S,13R,14R,16E,17R)-16-[(1-ethylpyrazol-3-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124902378

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 124903352) is (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C/C(=C/c1ccccc1Cl)[C@@H]2O.
What is the InChIKey of (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is PJVYRWWVEKBKTG-OZJGGZRMSA-N. The full InChI is InChI=1S/C26H35ClO/c1-25-13-6-5-8-19(25)10-11-20-21(25)12-14-26(2)22(20)16-18(24(26)28)15-17-7-3-4-9-23(17)27/h3-4,7,9,15,19-22,24,28H,5-6,8,10-14,16H2,1-2H3/b18-15-/t19-,20+,21-,22-,24+,25+,26-/m1/s1.
What are the key properties of (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 399.02 g/mol, XLogP of 7.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R,10S,13R,14R,16Z,17S)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 124903352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).