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

C25H34N2O2 — CID 51423468

IUPAC(3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1
InChIInChI=1S/C25H34N2O2/c1-4-27-12-9-18(26-27)13-16-14-22-20-6-5-17-15-19(28)7-10-24(17,2)21(20)8-11-25(22,3)23(16)29/h5,9,12-13,19-22,28H,4,6-8,10-11,14-15H2,1-3H3/b16-13-/t19-,20+,21-,22-,24+,25+/m1/s1
InChIKeyFIYXFGTYJVDMTO-LMHQLLPBSA-N
MW394.56 g/mol
LogP4.79
Rot. Bonds2

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

(3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 51423468) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID51423468
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1
InChIInChI=1S/C25H34N2O2/c1-4-27-12-9-18(26-27)13-16-14-22-20-6-5-17-15-19(28)7-10-24(17,2)21(20)8-11-25(22,3)23(16)29/h5,9,12-13,19-22,28H,4,6-8,10-11,14-15H2,1-3H3/b16-13-/t19-,20+,21-,22-,24+,25+/m1/s1
InChIKeyFIYXFGTYJVDMTO-LMHQLLPBSA-N
XLogP4.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,8S,9R,10R,13R,14R,16E)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124903000
(16Z)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 19581475
(3S,8R,9S,10R,13S,14S,16Z)-16-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567350
(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrate
CID 139058328
(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
(8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 177411560
(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124904724
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124898089
(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11876023
(3R,8S,9R,10R,13S,14R,16E)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124712099
(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

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 51423468) is (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1.
What is the InChIKey of (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FIYXFGTYJVDMTO-LMHQLLPBSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-4-27-12-9-18(26-27)13-16-14-22-20-6-5-17-15-19(28)7-10-24(17,2)21(20)8-11-25(22,3)23(16)29/h5,9,12-13,19-22,28H,4,6-8,10-11,14-15H2,1-3H3/b16-13-/t19-,20+,21-,22-,24+,25+/m1/s1.
What are the key properties of (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 394.56 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 51423468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).