(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

C27H35F3O2 — CID 124897247

IUPAC(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
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccc(C(F)(F)F)cc3)C[C@H]12
InChIInChI=1S/C27H35F3O2/c1-25-11-9-20(31)15-19(25)7-8-21-22(25)10-12-26(2)23(21)14-17(24(26)32)13-16-3-5-18(6-4-16)27(28,29)30/h3-6,13,19-24,31-32H,7-12,14-15H2,1-2H3/b17-13-/t19-,20-,21-,22+,23+,24+,25-,26+/m0/s1
InChIKeyQUYCEUJYTAJEMW-UFFSGWQDSA-N
MW448.57 g/mol
LogP6.46
Rot. Bonds1

About (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

(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 (PubChem CID 124897247) has the molecular formula C27H35F3O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124897247
Molecular FormulaC27H35F3O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(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
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccc(C(F)(F)F)cc3)C[C@H]12
InChIInChI=1S/C27H35F3O2/c1-25-11-9-20(31)15-19(25)7-8-21-22(25)10-12-26(2)23(21)14-17(24(26)32)13-16-3-5-18(6-4-16)27(28,29)30/h3-6,13,19-24,31-32H,7-12,14-15H2,1-2H3/b17-13-/t19-,20-,21-,22+,23+,24+,25-,26+/m0/s1
InChIKeyQUYCEUJYTAJEMW-UFFSGWQDSA-N
XLogP6.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(3S,8S,9R,10R,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897843
(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,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
(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
(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,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
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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\c3ccc(C(F)(F)F)cc3)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is QUYCEUJYTAJEMW-UFFSGWQDSA-N. The full InChI is InChI=1S/C27H35F3O2/c1-25-11-9-20(31)15-19(25)7-8-21-22(25)10-12-26(2)23(21)14-17(24(26)32)13-16-3-5-18(6-4-16)27(28,29)30/h3-6,13,19-24,31-32H,7-12,14-15H2,1-2H3/b17-13-/t19-,20-,21-,22+,23+,24+,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.57 g/mol, XLogP of 6.46, 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)-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 is sourced from PubChem (CID 124897247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).