(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

C24H30N2O2 — CID 95564495

IUPAC(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
SMILESCCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]3(C)[C@@H]2O)cn1
InChIInChI=1S/C24H30N2O2/c1-3-26-14-15(13-25-26)10-17-12-22-21-6-4-16-11-18(27)5-7-19(16)20(21)8-9-24(22,2)23(17)28/h5,7,10-11,13-14,20-23,27-28H,3-4,6,8-9,12H2,1-2H3/b17-10+/t20-,21+,22+,23+,24-/m0/s1
InChIKeyOYOBEWYVPOOXAW-IGZBYKAFSA-N
MW378.52 g/mol
LogP4.52
Rot. Bonds2

About (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

(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 (PubChem CID 95564495) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95564495
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(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
SMILESCCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]3(C)[C@@H]2O)cn1
InChIInChI=1S/C24H30N2O2/c1-3-26-14-15(13-25-26)10-17-12-22-21-6-4-16-11-18(27)5-7-19(16)20(21)8-9-24(22,2)23(17)28/h5,7,10-11,13-14,20-23,27-28H,3-4,6,8-9,12H2,1-2H3/b17-10+/t20-,21+,22+,23+,24-/m0/s1
InChIKeyOYOBEWYVPOOXAW-IGZBYKAFSA-N
XLogP4.52
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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,9R,13R,14R,16E)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 100809048
(8R,9S,13S,14S,16E,17R)-3-ethoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 124828111
(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
(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
(8R,9S,13R,14R,17Z)-17-[(Z)-(1-ethylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 124837364
(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
(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
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one
CID 22294729
(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
CID 123539394
3-[(E)-[(8R,9S,13S,14S,17S)-3-amino-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-ylidene]methyl]benzamide
CID 90073528
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]3(C)[C@@H]2O)cn1.
What is the InChIKey of (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?
The InChIKey is OYOBEWYVPOOXAW-IGZBYKAFSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-3-26-14-15(13-25-26)10-17-12-22-21-6-4-16-11-18(27)5-7-19(16)20(21)8-9-24(22,2)23(17)28/h5,7,10-11,13-14,20-23,27-28H,3-4,6,8-9,12H2,1-2H3/b17-10+/t20-,21+,22+,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.52 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95564495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).