(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

C25H32N2O2 — CID 124828111

IUPAC(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
SMILESCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cnn(C)c3)C[C@@H]12
InChIInChI=1S/C25H32N2O2/c1-4-29-19-6-8-20-17(12-19)5-7-22-21(20)9-10-25(2)23(22)13-18(24(25)28)11-16-14-26-27(3)15-16/h6,8,11-12,14-15,21-24,28H,4-5,7,9-10,13H2,1-3H3/b18-11+/t21-,22-,23+,24-,25+/m1/s1
InChIKeyBXJRUGUVBIWBJI-ONILKBQJSA-N
MW392.54 g/mol
LogP4.73
Rot. Bonds3

About (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

(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 (PubChem CID 124828111) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124828111
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(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
SMILESCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cnn(C)c3)C[C@@H]12
InChIInChI=1S/C25H32N2O2/c1-4-29-19-6-8-20-17(12-19)5-7-22-21(20)9-10-25(2)23(22)13-18(24(25)28)11-16-14-26-27(3)15-16/h6,8,11-12,14-15,21-24,28H,4-5,7,9-10,13H2,1-3H3/b18-11+/t21-,22-,23+,24-,25+/m1/s1
InChIKeyBXJRUGUVBIWBJI-ONILKBQJSA-N
XLogP4.73
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(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
(16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 53491214
(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
(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)-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,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51853418
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cnn(C)c3)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is BXJRUGUVBIWBJI-ONILKBQJSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-4-29-19-6-8-20-17(12-19)5-7-22-21(20)9-10-25(2)23(22)13-18(24(25)28)11-16-14-26-27(3)15-16/h6,8,11-12,14-15,21-24,28H,4-5,7,9-10,13H2,1-3H3/b18-11+/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.54 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124828111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).