(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C26H30O3 — CID 51707267

IUPAC(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1ccc(/C=C2\C[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]3(C)[C@H]2O)cc1
InChIInChI=1S/C26H30O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,13-14,22-25,27-28H,5,9,11-12,15H2,1-2H3/b18-13+/t22-,23+,24+,25+,26-/m1/s1
InChIKeyQSYKESLNHZLITA-IASPKGOOSA-N
MW390.52 g/mol
LogP5.31
Rot. Bonds2

About (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 51707267) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID51707267
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1ccc(/C=C2\C[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]3(C)[C@H]2O)cc1
InChIInChI=1S/C26H30O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,13-14,22-25,27-28H,5,9,11-12,15H2,1-2H3/b18-13+/t22-,23+,24+,25+,26-/m1/s1
InChIKeyQSYKESLNHZLITA-IASPKGOOSA-N
XLogP5.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8S,9R,13S,14S,16E,17S)-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 51475542
(8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 100898940
(8S,9R,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 95564287
(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53323828
(8R,9S,13S,14S,16E,17S)-16-(2,2-dimethylpropylidene)-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 11674526
[(8S,9R,13S,14S,16E,17R)-3-methoxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 51852067
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71962347
(8R,9R,13S,14R,16E,17R)-16-[(1-ethylpyrazol-4-yl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 95564495
[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 19589886
[(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 91227252
(13S,17S)-3-aminoperoxysulfanyloxy-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 91281370
(8R,9R,13S,14R,16E,17R)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 51707654

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 51707267) is (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is COc1ccc(/C=C2\C[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]3(C)[C@H]2O)cc1.
What is the InChIKey of (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is QSYKESLNHZLITA-IASPKGOOSA-N. The full InChI is InChI=1S/C26H30O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,13-14,22-25,27-28H,5,9,11-12,15H2,1-2H3/b18-13+/t22-,23+,24+,25+,26-/m1/s1.
What are the key properties of (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 390.52 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 51707267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).