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

C26H43NO4 — CID 123768885

IUPAC2-[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
SMILESCN(CC(=O)O)C(=O)CCCC1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C
InChIInChI=1S/C26H43NO4/c1-25-14-5-4-7-17(25)10-12-19-20-13-11-18(26(20,2)22(28)15-21(19)25)8-6-9-23(29)27(3)16-24(30)31/h17-22,28H,4-16H2,1-3H3,(H,30,31)
InChIKeyAHRILHUSTZBXFU-UHFFFAOYSA-N
MW433.63 g/mol
LogP4.72
Rot. Bonds6

About 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

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 (PubChem CID 123768885) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123768885
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Name2-[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
SMILESCN(CC(=O)O)C(=O)CCCC1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C
InChIInChI=1S/C26H43NO4/c1-25-14-5-4-7-17(25)10-12-19-20-13-11-18(26(20,2)22(28)15-21(19)25)8-6-9-23(29)27(3)16-24(30)31/h17-22,28H,4-16H2,1-3H3,(H,30,31)
InChIKeyAHRILHUSTZBXFU-UHFFFAOYSA-N
XLogP4.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 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

4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 155106591
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
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
(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
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
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
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334
4-[(16S)-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]butanoic acid
CID 145266375
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane;2-methylbutane
CID 145259156
(2S)-2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-methylbutanoic acid
CID 174176608
2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane
CID 172568184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC(=O)O)C(=O)CCCC1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C.
What is the InChIKey of 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?
The InChIKey is AHRILHUSTZBXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4/c1-25-14-5-4-7-17(25)10-12-19-20-13-11-18(26(20,2)22(28)15-21(19)25)8-6-9-23(29)27(3)16-24(30)31/h17-22,28H,4-16H2,1-3H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 433.63 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123768885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).