(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

C26H35ClO2 — CID 124897280

IUPAC(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
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccccc3Cl)C[C@H]12
InChIInChI=1S/C26H35ClO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-6,13,18-22,24,28-29H,7-12,14-15H2,1-2H3/b17-13-/t18-,19-,20-,21+,22+,24+,25-,26+/m0/s1
InChIKeyYMHMUKZSUKEOTI-QLKTXALJSA-N
MW415.02 g/mol
LogP6.10
Rot. Bonds1

About (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

(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 (PubChem CID 124897280) has the molecular formula C26H35ClO2 and a molecular weight of 415.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124897280
Molecular FormulaC26H35ClO2
Molecular Weight415.02 g/mol
Exact Mass414.23
IUPAC Name(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
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccccc3Cl)C[C@H]12
InChIInChI=1S/C26H35ClO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-6,13,18-22,24,28-29H,7-12,14-15H2,1-2H3/b17-13-/t18-,19-,20-,21+,22+,24+,25-,26+/m0/s1
InChIKeyYMHMUKZSUKEOTI-QLKTXALJSA-N
XLogP6.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.02
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 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,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,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
(3S,5S,8S,9R,10S,13S,14R,16E,17R)-16-[(1,3-dimethylpyrazol-4-yl)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 124902949
(3S,5S,8S,9R,10S,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897247
(3S,5S,8S,9R,10S,13S,14R,16Z,17R)-10,13-dimethyl-16-[(1-methylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124906293
(3R,5S,8R,9S,10S,13S,14S,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567081
(16E)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6210867
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
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
(16E)-16-[(7-methoxy-1,3-benzodioxol-5-yl)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 42647861
(3S,5R,8R,9S,10S,13S,14S,16E,17R)-16-[(7-methoxy-1,3-benzodioxol-5-yl)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 99728197

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccccc3Cl)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is YMHMUKZSUKEOTI-QLKTXALJSA-N. The full InChI is InChI=1S/C26H35ClO2/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17(24(26)29)13-16-5-3-4-6-23(16)27/h3-6,13,18-22,24,28-29H,7-12,14-15H2,1-2H3/b17-13-/t18-,19-,20-,21+,22+,24+,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.02 g/mol, XLogP of 6.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124897280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).