[(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C26H34N2O3 — CID 99567325

IUPAC[(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)/C(=C/c4ccnn4C)C[C@@H]32)C1
InChIInChI=1S/C26H34N2O3/c1-16(29)31-20-7-10-25(2)18(15-20)5-6-21-22(25)8-11-26(3)23(21)14-17(24(26)30)13-19-9-12-27-28(19)4/h5,9,12-13,20-23H,6-8,10-11,14-15H2,1-4H3/b17-13+/t20-,21-,22+,23+,25+,26+/m1/s1
InChIKeyXKCCGTXQWLOSQQ-WISZKZHUSA-N
MW422.57 g/mol
LogP4.88
Rot. Bonds2

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

[(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99567325) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID99567325
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)/C(=C/c4ccnn4C)C[C@@H]32)C1
InChIInChI=1S/C26H34N2O3/c1-16(29)31-20-7-10-25(2)18(15-20)5-6-21-22(25)8-11-26(3)23(21)14-17(24(26)30)13-19-9-12-27-28(19)4/h5,9,12-13,20-23H,6-8,10-11,14-15H2,1-4H3/b17-13+/t20-,21-,22+,23+,25+,26+/m1/s1
InChIKeyXKCCGTXQWLOSQQ-WISZKZHUSA-N
XLogP4.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(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,8R,9S,10R,13S,14S)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 171131486
(2E)-2-(3-acetyloxy-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-ylidene)acetic acid
CID 5385954
[(16E)-10,13-dimethyl-17-oxo-16-(pyrrolidin-1-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5358289
[(3S,8S,9R,10R,13R,14R,16E)-10,13-dimethyl-16-(naphthalen-2-ylmethylidene)-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124906666
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 25179035
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate
CID 139058736
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3S,10R,13S)-10,13-dimethyl-17-pyrazol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163662032
[(3S,8R,9S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 44725893

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 99567325) is [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)/C(=C/c4ccnn4C)C[C@@H]32)C1.
What is the InChIKey of [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is XKCCGTXQWLOSQQ-WISZKZHUSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-16(29)31-20-7-10-25(2)18(15-20)5-6-21-22(25)8-11-26(3)23(21)14-17(24(26)30)13-19-9-12-27-28(19)4/h5,9,12-13,20-23H,6-8,10-11,14-15H2,1-4H3/b17-13+/t20-,21-,22+,23+,25+,26+/m1/s1.
What are the key properties of [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 422.57 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99567325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).