(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

C26H34Cl2O2 — CID 124903024

IUPAC(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
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C/C(=C/c1cccc(Cl)c1Cl)[C@@H]2O
InChIInChI=1S/C26H34Cl2O2/c1-25-10-8-18(29)14-17(25)6-7-19-20(25)9-11-26(2)21(19)13-16(24(26)30)12-15-4-3-5-22(27)23(15)28/h3-5,12,17-21,24,29-30H,6-11,13-14H2,1-2H3/b16-12-/t17-,18-,19-,20+,21+,24-,25-,26+/m0/s1
InChIKeyWHQRSVDLJNJCEK-CURGQYMBSA-N
MW449.46 g/mol
LogP6.75
Rot. Bonds1

About (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

(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 (PubChem CID 124903024) has the molecular formula C26H34Cl2O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124903024
Molecular FormulaC26H34Cl2O2
Molecular Weight449.46 g/mol
Exact Mass448.19
IUPAC Name(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
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C/C(=C/c1cccc(Cl)c1Cl)[C@@H]2O
InChIInChI=1S/C26H34Cl2O2/c1-25-10-8-18(29)14-17(25)6-7-19-20(25)9-11-26(2)21(19)13-16(24(26)30)12-15-4-3-5-22(27)23(15)28/h3-5,12,17-21,24,29-30H,6-11,13-14H2,1-2H3/b16-12-/t17-,18-,19-,20+,21+,24-,25-,26+/m0/s1
InChIKeyWHQRSVDLJNJCEK-CURGQYMBSA-N
XLogP6.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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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
(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
(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
(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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1C/C(=C/c1cccc(Cl)c1Cl)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is WHQRSVDLJNJCEK-CURGQYMBSA-N. The full InChI is InChI=1S/C26H34Cl2O2/c1-25-10-8-18(29)14-17(25)6-7-19-20(25)9-11-26(2)21(19)13-16(24(26)30)12-15-4-3-5-22(27)23(15)28/h3-5,12,17-21,24,29-30H,6-11,13-14H2,1-2H3/b16-12-/t17-,18-,19-,20+,21+,24-,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.46 g/mol, XLogP of 6.75, 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,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 is sourced from PubChem (CID 124903024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).