β-D-Glucopyranosiduronic acid, (3α,5β)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl

CAS Registry Number®

99794-82-8

CAS Name

β-D-Glucopyranosiduronic acid, (3α,5β)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl

Molecular Formula

C32H53NO11S

Molecular Mass

659.83

Cite this Page

β-D-Glucopyranosiduronic acid, (3α,5β)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=99794-82-8 (retrieved 2024-11-23) (CAS RN: 99794-82-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)

InChIKey

InChIKey=YRKZDONPVFEWNN-UHFFFAOYSA-N

SMILES

CC12C(C3C(C4(C)C(CC3)CC(OC5OC(C(O)=O)C(O)C(O)C5O)CC4)CC1)CCC2C(CCC(NCCS(=O)(=O)O)=O)C

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4C5CCC(C(C)CCC(=O)NCCS(=O)(=O)O)C5(C)CCC43)C2)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3α,5β)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl
  • Cholane, β-D-glucopyranosiduronic acid deriv.
  • Taurolithocholic acid 3-glucuronide

CAS INSIGHTSTM
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