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

C30H42O — CID 170790619

IUPAC1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one
SMILESCc1cccc(C)c1CCC(=O)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C30H42O/c1-20-8-7-9-21(2)23(20)13-16-28(31)27-15-14-25-24-12-11-22-10-5-6-18-29(22,3)26(24)17-19-30(25,27)4/h7-9,11,24-27H,5-6,10,12-19H2,1-4H3
InChIKeyVSOGXQQICZXGHO-UHFFFAOYSA-N
MW418.67 g/mol
LogP7.77
Rot. Bonds4

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

1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one (PubChem CID 170790619) has the molecular formula C30H42O and a molecular weight of 418.67 g/mol. Its IUPAC name is 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one
PubChem CID170790619
Molecular FormulaC30H42O
Molecular Weight418.67 g/mol
Exact Mass418.32
IUPAC Name1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one
SMILESCc1cccc(C)c1CCC(=O)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C30H42O/c1-20-8-7-9-21(2)23(20)13-16-28(31)27-15-14-25-24-12-11-22-10-5-6-18-29(22,3)26(24)17-19-30(25,27)4/h7-9,11,24-27H,5-6,10,12-19H2,1-4H3
InChIKeyVSOGXQQICZXGHO-UHFFFAOYSA-N
XLogP7.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,2-trihydroxyethanone
CID 90824763
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enal
CID 140970932
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 54432232
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
6-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one
CID 170790668
2-hydroxy-1-[(3R,8R,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124911348
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90710252
2-bromo-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 74034635

Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one?
The IUPAC name of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one (CID 170790619) is 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one.
What is the SMILES notation for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one?
The canonical SMILES for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one is Cc1cccc(C)c1CCC(=O)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C.
What is the InChIKey of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one?
The InChIKey is VSOGXQQICZXGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O/c1-20-8-7-9-21(2)23(20)13-16-28(31)27-15-14-25-24-12-11-22-10-5-6-18-29(22,3)26(24)17-19-30(25,27)4/h7-9,11,24-27H,5-6,10,12-19H2,1-4H3.
What are the key properties of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one?
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one has a molecular weight of 418.67 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-(2,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 170790619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).