(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

C26H35FO — CID 34685346

IUPAC(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
SMILESC[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C26H35FO/c1-25-13-4-3-5-19(25)8-11-21-22(25)12-14-26(2)23(21)16-18(24(26)28)15-17-6-9-20(27)10-7-17/h6-7,9-10,15,19,21-24,28H,3-5,8,11-14,16H2,1-2H3/b18-15+/t19-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeyMHWHZVUXBGKOGH-IFSVKWNISA-N
MW382.56 g/mol
LogP6.61
Rot. Bonds1

About (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

(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 (PubChem CID 34685346) has the molecular formula C26H35FO and a molecular weight of 382.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID34685346
Molecular FormulaC26H35FO
Molecular Weight382.56 g/mol
Exact Mass382.27
IUPAC Name(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
SMILESC[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C26H35FO/c1-25-13-4-3-5-19(25)8-11-21-22(25)12-14-26(2)23(21)16-18(24(26)28)15-17-6-9-20(27)10-7-17/h6-7,9-10,15,19,21-24,28H,3-5,8,11-14,16H2,1-2H3/b18-15+/t19-,21+,22-,23-,24-,25-,26-/m0/s1
InChIKeyMHWHZVUXBGKOGH-IFSVKWNISA-N
XLogP6.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.56
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Related Compounds

(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
(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
(5R,8S,9R,10S,13S,14R,16E,17R)-16-[(1-ethylpyrazol-4-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 124868856
(5S,8R,9S,10S,13S,14S,16Z,17R)-16-[(1-ethylpyrazol-4-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 99567021
(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
(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
(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
(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
(3R,8S,9R,10R,13S,14R,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124711725

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is MHWHZVUXBGKOGH-IFSVKWNISA-N. The full InChI is InChI=1S/C26H35FO/c1-25-13-4-3-5-19(25)8-11-21-22(25)12-14-26(2)23(21)16-18(24(26)28)15-17-6-9-20(27)10-7-17/h6-7,9-10,15,19,21-24,28H,3-5,8,11-14,16H2,1-2H3/b18-15+/t19-,21+,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.56 g/mol, XLogP of 6.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 34685346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).