(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

C25H32N2O2 — CID 51707654

IUPAC(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
SMILESCOc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cn(C)nc4C)[C@@H](O)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C25H32N2O2/c1-15-18(14-27(3)26-15)11-17-13-23-22-7-5-16-12-19(29-4)6-8-20(16)21(22)9-10-25(23,2)24(17)28/h6,8,11-12,14,21-24,28H,5,7,9-10,13H2,1-4H3/b17-11+/t21-,22+,23+,24+,25-/m0/s1
InChIKeyMEPYNTVXLJQGPP-DJRBHIHUSA-N
MW392.54 g/mol
LogP4.65
Rot. Bonds2

About (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

(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 (PubChem CID 51707654) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51707654
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(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
SMILESCOc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cn(C)nc4C)[C@@H](O)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C25H32N2O2/c1-15-18(14-27(3)26-15)11-17-13-23-22-7-5-16-12-19(29-4)6-8-20(16)21(22)9-10-25(23,2)24(17)28/h6,8,11-12,14,21-24,28H,5,7,9-10,13H2,1-4H3/b17-11+/t21-,22+,23+,24+,25-/m0/s1
InChIKeyMEPYNTVXLJQGPP-DJRBHIHUSA-N
XLogP4.65
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,13R,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 92528163
(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)-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,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,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
(8S,9R,13S,14R,16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51423976
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
[(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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cn(C)nc4C)[C@@H](O)[C@@]3(C)CC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is MEPYNTVXLJQGPP-DJRBHIHUSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-15-18(14-27(3)26-15)11-17-13-23-22-7-5-16-12-19(29-4)6-8-20(16)21(22)9-10-25(23,2)24(17)28/h6,8,11-12,14,21-24,28H,5,7,9-10,13H2,1-4H3/b17-11+/t21-,22+,23+,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.54 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,13S,14R,16E,17R)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 51707654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).