(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

C27H38N2O2 — CID 99567350

IUPAC(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
SMILESCCn1nc(C)c(/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)c1C
InChIInChI=1S/C27H38N2O2/c1-6-29-17(3)22(16(2)28-29)13-18-14-24-21-8-7-19-15-20(30)9-11-26(19,4)23(21)10-12-27(24,5)25(18)31/h7,13,20-21,23-24,30H,6,8-12,14-15H2,1-5H3/b18-13-/t20-,21+,23-,24-,26-,27-/m0/s1
InChIKeyDRNZIQCLIKZYPJ-DTDIDNDXSA-N
MW422.61 g/mol
LogP5.41
Rot. Bonds2

About (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

(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 (PubChem CID 99567350) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99567350
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name(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
SMILESCCn1nc(C)c(/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)c1C
InChIInChI=1S/C27H38N2O2/c1-6-29-17(3)22(16(2)28-29)13-18-14-24-21-8-7-19-15-20(30)9-11-26(19,4)23(21)10-12-27(24,5)25(18)31/h7,13,20-21,23-24,30H,6,8-12,14-15H2,1-5H3/b18-13-/t20-,21+,23-,24-,26-,27-/m0/s1
InChIKeyDRNZIQCLIKZYPJ-DTDIDNDXSA-N
XLogP5.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.41
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'}

Analyze (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 with MolForge

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Related Compounds

(3S,8S,9R,10R,13R,14R,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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 124903005
(3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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 99572834
(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,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
(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
(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)-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
(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
(3R,8S,9R,10R,13S,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124858255

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1nc(C)c(/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)c1C.
What is the InChIKey of (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?
The InChIKey is DRNZIQCLIKZYPJ-DTDIDNDXSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-6-29-17(3)22(16(2)28-29)13-18-14-24-21-8-7-19-15-20(30)9-11-26(19,4)23(21)10-12-27(24,5)25(18)31/h7,13,20-21,23-24,30H,6,8-12,14-15H2,1-5H3/b18-13-/t20-,21+,23-,24-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.61 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99567350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).