(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

C26H38N2O — CID 11881181

IUPAC(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
SMILESCCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1
InChIInChI=1S/C26H38N2O/c1-5-28-16-19(17(2)27-28)14-18-15-23-21-10-9-20-8-6-7-12-25(20,3)22(21)11-13-26(23,4)24(18)29/h14,16,20-23H,5-13,15H2,1-4H3/b18-14-/t20-,21+,22+,23+,25-,26-/m0/s1
InChIKeyRVYRVPOBLIJZMR-XUWXEKTNSA-N
MW394.60 g/mol
LogP6.21
Rot. Bonds2

About (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

(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 (PubChem CID 11881181) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11881181
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name(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
SMILESCCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1
InChIInChI=1S/C26H38N2O/c1-5-28-16-19(17(2)27-28)14-18-15-23-21-10-9-20-8-6-7-12-25(20,3)22(21)11-13-26(23,4)24(18)29/h14,16,20-23H,5-13,15H2,1-4H3/b18-14-/t20-,21+,22+,23+,25-,26-/m0/s1
InChIKeyRVYRVPOBLIJZMR-XUWXEKTNSA-N
XLogP6.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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,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,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
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
(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-[(1,3-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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1.
What is the InChIKey of (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?
The InChIKey is RVYRVPOBLIJZMR-XUWXEKTNSA-N. The full InChI is InChI=1S/C26H38N2O/c1-5-28-16-19(17(2)27-28)14-18-15-23-21-10-9-20-8-6-7-12-25(20,3)22(21)11-13-26(23,4)24(18)29/h14,16,20-23H,5-13,15H2,1-4H3/b18-14-/t20-,21+,22+,23+,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.60 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11881181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).