2-[4-(3,7-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]ethanesulfonic acid

HCID 22338

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Basic information

CAS: 1808218-24-7
Standard SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIKey: BHTRKEVKTKCXOH-UHFFFAOYSA-N
Molecular formula: C26H45NO6S
Average molar mass: 499.7 g/mol
Monoisotopic mass: 499.29675933

Overview

2-[4-(3,7-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]ethanesulfonic acid has been reported in Homo sapiens with data available.

Names & identifiers

Preferred name: 2-[4-(3,7-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]ethanesulfonic acid
IUPAC: 2-[4-(3,7-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]ethanesulfonic acid

Names & synonyms

TUDCA Soduim Salt1808218-24-72-[4-(3,7-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]ethanesulfonic acidC26H45NO6S2-(4-(3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acidMFCD00069496SCHEMBL17703645DTXSID30862092HMS5081L14s3865LS-151652-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]ethane-1-sulfonic acid

Database identifiers

CAS: 1808218-24-7
PubChem CID: 22338
DTXSID: DTXSID30862092

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 132 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 34
Formal charge: 0
Complexity: 858

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Compound notes

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