(8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

C25H32N2O2 — CID 124903021

IUPAC(8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C25H32N2O2/c1-15-17(14-27(4)26-15)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,13-14,20-22H,5-10,12H2,1-4H3/b16-11+/t20-,21+,22+,24+,25-/m0/s1
InChIKeyWEMMMOPGBRUKBZ-KBMOJWKMSA-N
MW392.54 g/mol
LogP4.82
Rot. Bonds1

About (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 124903021) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID124903021
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C25H32N2O2/c1-15-17(14-27(4)26-15)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,13-14,20-22H,5-10,12H2,1-4H3/b16-11+/t20-,21+,22+,24+,25-/m0/s1
InChIKeyWEMMMOPGBRUKBZ-KBMOJWKMSA-N
XLogP4.82
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

16-[(1,5-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 4775145
(8S,9R,10S,13R,14R,16E)-16-[(1,5-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124903013
(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 139065402
(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,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
(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
(3R,5S,8S,9R,10S,13S,14R,16Z)-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 124767921
(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
(8S,9R,13S,14R,16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51423976
(8R,9S,13R,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 92528163
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 124903021) is (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WEMMMOPGBRUKBZ-KBMOJWKMSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-15-17(14-27(4)26-15)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,13-14,20-22H,5-10,12H2,1-4H3/b16-11+/t20-,21+,22+,24+,25-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 392.54 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 124903021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).