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

C25H36N2O — CID 99567271

IUPAC(5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n(C)n1
InChIInChI=1S/C25H36N2O/c1-16-13-19(27(4)26-16)14-17-15-22-20-9-8-18-7-5-6-11-24(18,2)21(20)10-12-25(22,3)23(17)28/h13-14,18,20-22H,5-12,15H2,1-4H3/b17-14+/t18-,20+,21-,22-,24-,25-/m0/s1
InChIKeyFNOSBAZDWKDDHT-IRTHTYTISA-N
MW380.58 g/mol
LogP5.72
Rot. Bonds1

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

(5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 99567271) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-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(5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID99567271
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name(5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n(C)n1
InChIInChI=1S/C25H36N2O/c1-16-13-19(27(4)26-16)14-17-15-22-20-9-8-18-7-5-6-11-24(18,2)21(20)10-12-25(22,3)23(17)28/h13-14,18,20-22H,5-12,15H2,1-4H3/b17-14+/t18-,20+,21-,22-,24-,25-/m0/s1
InChIKeyFNOSBAZDWKDDHT-IRTHTYTISA-N
XLogP5.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-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

16-[(2,5-dimethylpyrazol-3-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 71833820
(5S,8S,9R,10S,13S,14R,16Z)-16-[(2,5-dimethylpyrazol-3-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 124902269
(16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 75124125
10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71834214
(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
(5R,8S,9R,10S,13R,14R,16E)-16-[(1,5-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 124902970
16-[(2-ethylpyrazol-3-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 71834213
(5S,8R,9R,10S,13S,14R,16Z)-16-[(1-ethyl-3-methylpyrazol-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 11881181
(5S,8R,9S,10S,13S,14S,16Z)-16-[(1-ethyl-3-methylpyrazol-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 7122070
(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71964066
(16Z)-16-[(1-ethylpyrazol-3-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 6424463
(5R,8R,9S,10S,13S,14S,16Z)-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 22305477

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-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 (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-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 99567271) is (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-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 (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-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 (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is Cc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n(C)n1.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-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 FNOSBAZDWKDDHT-IRTHTYTISA-N. The full InChI is InChI=1S/C25H36N2O/c1-16-13-19(27(4)26-16)14-17-15-22-20-9-8-18-7-5-6-11-24(18,2)21(20)10-12-25(22,3)23(17)28/h13-14,18,20-22H,5-12,15H2,1-4H3/b17-14+/t18-,20+,21-,22-,24-,25-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-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 380.58 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,16E)-16-[(2,5-dimethylpyrazol-3-yl)methylidene]-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 99567271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).