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Substance Name: Domitroban calcium dihydrate
RN: 1304144-59-9
UNII: R8LI11624G
InChIKey: JAXFKSJFRIXGQJ-DMIDHIQXSA-L

Molecular Formula

  • 2C20-H26-N-O4-S.Ca.4H2-O

Molecular Weight

  • 865.126
 
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Names and Synonyms

Name of Substance

  • Domitroban calcium dihydrate

Synonyms

  • 5-Heptenoic acid, 7-((1R,2S,3S,4S)-3-((phenylsulfonyl)amino)bicyclo(2.2.1)hept-2-yl)-, calcium salt, hydrate (2:1:4), (5Z)-
  • 5-Heptenoic acid, 7-((1R,2S,3S,4S)-3-((phenylsulfonyl)amino)bicyclo(2.2.1)hept-2-yl)-, calcium salt, hydrate (2:1:4), (5Z)-(+)-
  • Domitroban calcium dihydrate
  • Domitroban hemicalcium dihydrate
  • UNII-R8LI11624G

Registry Numbers

CAS Registry Number

  • 1304144-59-9

FDA UNII

  • R8LI11624G

System Generated Number

  • 1304144599

Structure Descriptors

InChI

1S/2C20H27NO4S.Ca.4H2O/c2*22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17;;;;;/h2*1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23);;4*1H2/q;;+2;;;;/p-2/b2*6-1-;;;;;/t2*15-,16+,18+,20+;;;;;/m11...../s1

InChIKey

JAXFKSJFRIXGQJ-DMIDHIQXSA-L

Smiles

c1ccc(cc1)S(=O)(=O)N[C@@H]2[C@H]([C@H]3C[C@@H]2CC3)C/C=C\CCCC(=O)[O-].c1ccc(cc1)S(=O)(=O)N[C@@H]2[C@H]([C@H]3C[C@@H]2CC3)C/C=C\CCCC(=O)[O-].O.O.O.O.[Ca+2]