(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C25H36N2O2 — CID 99637727

IUPAC(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C25H36N2O2/c1-15-17(14-27(4)26-15)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,14,18-22,28H,5-10,12-13H2,1-4H3/b16-11+/t18-,19+,20-,21+,22+,24+,25+/m1/s1
InChIKeyIEHDXOQKCITCEQ-VMEUJQEFSA-N
MW396.58 g/mol
LogP4.69
Rot. Bonds1

About (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 99637727) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID99637727
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C25H36N2O2/c1-15-17(14-27(4)26-15)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,14,18-22,28H,5-10,12-13H2,1-4H3/b16-11+/t18-,19+,20-,21+,22+,24+,25+/m1/s1
InChIKeyIEHDXOQKCITCEQ-VMEUJQEFSA-N
XLogP4.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99575718
(3R,5S,8S,9R,10S,13S,14R,16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124767921
(3R,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99575717
(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99646617
(16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 6422891
(3R,5R,8S,9R,10S,13S,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11895881
(3R,5R,8R,9S,10S,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7310067
(3S,5S,8S,9R,10S,13S,14R,16E,17R)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124902949
(3S,5S,8S,9R,10S,13R,14R,16E)-16-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124903028
(3R,5S,8R,9S,10S,13S,14S,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567081
(3R,5S,8R,9S,10S,13S,14S,16Z)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567008
3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71962348

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 99637727) is (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IEHDXOQKCITCEQ-VMEUJQEFSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-15-17(14-27(4)26-15)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,14,18-22,28H,5-10,12-13H2,1-4H3/b16-11+/t18-,19+,20-,21+,22+,24+,25+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 396.58 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13S,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 99637727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).