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

C26H44O3 — CID 145294014

IUPAC17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CC(O)C(O)CC1CCC2C3CC(=O)C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C26H44O3/c1-16(2)13-23(28)24(29)14-17-8-9-19-18-15-22(27)21-7-5-6-11-26(21,4)20(18)10-12-25(17,19)3/h16-21,23-24,28-29H,5-15H2,1-4H3
InChIKeyUQIDTWHABMNXQA-UHFFFAOYSA-N
MW404.64 g/mol
LogP5.37
Rot. Bonds5

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

17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 145294014) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID145294014
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CC(O)C(O)CC1CCC2C3CC(=O)C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C26H44O3/c1-16(2)13-23(28)24(29)14-17-8-9-19-18-15-22(27)21-7-5-6-11-26(21,4)20(18)10-12-25(17,19)3/h16-21,23-24,28-29H,5-15H2,1-4H3
InChIKeyUQIDTWHABMNXQA-UHFFFAOYSA-N
XLogP5.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-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

(13R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145410559
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 145097589
(8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 174558644
methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266194
(8R,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 126968866
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130
(5S,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 125028459
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
3-hydroxy-17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 73192361
ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane
CID 171642652
(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,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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 90138955

Frequently Asked Questions

What is the IUPAC name of 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 145294014) is 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-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 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC(C)CC(O)C(O)CC1CCC2C3CC(=O)C4CCCCC4(C)C3CCC12C.
What is the InChIKey of 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is UQIDTWHABMNXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-16(2)13-23(28)24(29)14-17-8-9-19-18-15-22(27)21-7-5-6-11-26(21,4)20(18)10-12-25(17,19)3/h16-21,23-24,28-29H,5-15H2,1-4H3.
What are the key properties of 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 404.64 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,3-dihydroxy-5-methylhexyl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 145294014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).