10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol

C23H40O — CID 145089789

IUPAC10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESCC(C)CC1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C
InChIInChI=1S/C23H40O/c1-15(2)13-17-9-11-19-18-10-8-16-7-5-6-12-22(16,3)20(18)14-21(24)23(17,19)4/h15-21,24H,5-14H2,1-4H3
InChIKeyDJJYAYCYLIKGMU-UHFFFAOYSA-N
MW332.57 g/mol
LogP6.05
Rot. Bonds2

About 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol

10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol (PubChem CID 145089789) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol.

Molecular Properties

Compound Name10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
PubChem CID145089789
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESCC(C)CC1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C
InChIInChI=1S/C23H40O/c1-15(2)13-17-9-11-19-18-10-8-16-7-5-6-12-22(16,3)20(18)14-21(24)23(17,19)4/h15-21,24H,5-14H2,1-4H3
InChIKeyDJJYAYCYLIKGMU-UHFFFAOYSA-N
XLogP6.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol with MolForge

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Related Compounds

1-[(5R,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 22212681
10,13-dimethyl-17-[2-methyl-2-(methylaminosulfanylmethylsulfanyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 145089923
(4R)-4-[(8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154275581
2-[4-(12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoyl-methylamino]acetic acid
CID 123768885
methyl (4S)-4-[(5S,8S,9S,10S,12S,13R,14R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11888204
methyl (4S)-4-[(5S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 2754263
methyl (4S)-4-[(5S,8R,9R,10S,12S,13R,14R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173421
tert-butyl (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141200239
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 125028365
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The IUPAC name of 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol (CID 145089789) is 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol.
What is the SMILES notation for 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The canonical SMILES for 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol is CC(C)CC1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C.
What is the InChIKey of 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The InChIKey is DJJYAYCYLIKGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O/c1-15(2)13-17-9-11-19-18-10-8-16-7-5-6-12-22(16,3)20(18)14-21(24)23(17,19)4/h15-21,24H,5-14H2,1-4H3.
What are the key properties of 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol?
10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol has a molecular weight of 332.57 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(2-methylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 145089789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).