3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C26H44O2 — CID 134106018

IUPAC3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CCCCC1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O2/c1-17(2)7-5-6-8-18-9-10-21-20-16-24(28)23-15-19(27)11-13-26(23,4)22(20)12-14-25(18,21)3/h17-23,27H,5-16H2,1-4H3
InChIKeyQTXOWQCHJDLFQJ-UHFFFAOYSA-N
MW388.64 g/mol
LogP6.40
Rot. Bonds5

About 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 134106018) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID134106018
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CCCCC1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44O2/c1-17(2)7-5-6-8-18-9-10-21-20-16-24(28)23-15-19(27)11-13-26(23,4)22(20)12-14-25(18,21)3/h17-23,27H,5-16H2,1-4H3
InChIKeyQTXOWQCHJDLFQJ-UHFFFAOYSA-N
XLogP6.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 100974553
(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021
(3R,5S,8S,9S,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124915891
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(4S)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 166754840
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262070

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 134106018) is 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC(C)CCCCC1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is QTXOWQCHJDLFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-17(2)7-5-6-8-18-9-10-21-20-16-24(28)23-15-19(27)11-13-26(23,4)22(20)12-14-25(18,21)3/h17-23,27H,5-16H2,1-4H3.
What are the key properties of 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 388.64 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 134106018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).