2-[4-(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)pentanoylamino]acetic acid

HCID 3493

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Basic information

Standard SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
InChIKey: WVULKSPCQVQLCU-UHFFFAOYSA-N
Molecular formula: C26H43NO5
Average molar mass: 449.6 g/mol
Monoisotopic mass: 449.31412348

Overview

2-[[4-(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)-1-oxopentyl]amino]acetic acid is a bile acid glycine conjugate.

Names & identifiers

Preferred name: 2-[4-(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)pentanoylamino]acetic acid
IUPAC: 2-[4-(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)pentanoylamino]acetic acid

Names & synonyms

n-(3,12-dihydroxy-24-oxocholan-24-yl)glycine2-[4-(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)pentanoylamino]acetic acid2-[[4-(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)-1-oxopentyl]amino]acetic acidCHEBI:91852DTXSID80861898WVULKSPCQVQLCU-UHFFFAOYSA-NHSCI1_000379AKOS024288496LS-15161BRD-A73859745-236-01-8Q271636483alpha,12alpha-Dihydroxy-5beta-cholanoic acid N-(carboxymethyl)amide

Database identifiers

PubChem CID: 3493
DTXSID: DTXSID80861898
ChEBI: CHEBI:91852

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 107 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 32
Formal charge: 0
Complexity: 727

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Compound notes

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