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Substance Name: Volixibat ammonium
RN: 1025019-31-1
UNII: 8K586D4H9I
InChIKey: JHFURPGPOZEEFG-DXFHJFHKSA-N

Molecular Formula

  • C38-H50-N3-O12-S2.H4-N

Molecular Weight

  • 822.9926
 
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Names and Synonyms

Name of Substance

  • Volixibat ammonium

Synonyms

  • UNII-8K586D4H9I
  • Urea, N-(3-((3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl)phenyl)-N'-(3-O-(phenylmethyl)-6-O-sulfo-beta-D-glucopyranosyl)-, ammonium salt (1:1)
  • Volixibat ammonium

Registry Numbers

CAS Registry Number

  • 1025019-31-1

FDA UNII

  • 8K586D4H9I

System Generated Number

  • 1025019311

Structure Descriptors

InChI

1S/C38H51N3O12S2.H3N/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50;/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50);1H3/t29-,31-,32-,33-,34+,35-,36-,38-;/m1./s1

InChIKey

JHFURPGPOZEEFG-DXFHJFHKSA-N

Smiles

CCCC[C@@]1(CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c3cccc(c3)NC(=O)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)OCc5ccccc5)O)N(C)C)CC.N