2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole

C22H32N2 — CID 68933676

IUPAC2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCC=C[C@@]43C)[C@@H]1CC(c1ncc[nH]1)C2
InChIInChI=1S/C22H32N2/c1-21-10-8-18-17(7-6-16-5-3-4-9-22(16,18)2)19(21)13-15(14-21)20-23-11-12-24-20/h4,9,11-12,15-19H,3,5-8,10,13-14H2,1-2H3,(H,23,24)/t15?,16?,17-,18+,19+,21-,22+/m1/s1
InChIKeyJTKKYJIQWKLSMP-OUBWFRRPSA-N
MW324.51 g/mol
LogP5.70
Rot. Bonds1

About 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole

2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole (PubChem CID 68933676) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole.

Molecular Properties

Compound Name2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole
PubChem CID68933676
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCC=C[C@@]43C)[C@@H]1CC(c1ncc[nH]1)C2
InChIInChI=1S/C22H32N2/c1-21-10-8-18-17(7-6-16-5-3-4-9-22(16,18)2)19(21)13-15(14-21)20-23-11-12-24-20/h4,9,11-12,15-19H,3,5-8,10,13-14H2,1-2H3,(H,23,24)/t15?,16?,17-,18+,19+,21-,22+/m1/s1
InChIKeyJTKKYJIQWKLSMP-OUBWFRRPSA-N
XLogP5.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-amine
CID 57267897
(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67784747
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70600906
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethane-1,1-diol
CID 175365913
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 57029631
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69397999
(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene
CID 21116896
(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
CID 99571098
1-[(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]indazole
CID 90778949
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 91068731
[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate
CID 70495069
[(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol
CID 70628583

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole?
The IUPAC name of 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole (CID 68933676) is 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole.
What is the SMILES notation for 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole?
The canonical SMILES for 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole is C[C@]12CC[C@H]3[C@@H](CCC4CCC=C[C@@]43C)[C@@H]1CC(c1ncc[nH]1)C2.
What is the InChIKey of 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole?
The InChIKey is JTKKYJIQWKLSMP-OUBWFRRPSA-N. The full InChI is InChI=1S/C22H32N2/c1-21-10-8-18-17(7-6-16-5-3-4-9-22(16,18)2)19(21)13-15(14-21)20-23-11-12-24-20/h4,9,11-12,15-19H,3,5-8,10,13-14H2,1-2H3,(H,23,24)/t15?,16?,17-,18+,19+,21-,22+/m1/s1.
What are the key properties of 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole?
2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole has a molecular weight of 324.51 g/mol, XLogP of 5.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-16-yl]-1H-imidazole is sourced from PubChem (CID 68933676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).