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Substance Name: E-3030 trihydrate
RN: 913722-78-8
UNII: H7SNV8966R
InChIKey: CSKKJQBSCJPQKZ-YTTQYYBFSA-L

Molecular Formula

  • 2C22-H22-Cl-F-N-O5.Ca.3H2-O

Molecular Weight

  • 963.86
 
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Names and Synonyms

Name of Substance

  • E-3030 trihydrate

Synonyms

  • Benzenepropanoic acid, 3-((2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy)-alpha-(1-methylethoxy)-, calcium salt, hydrate (2:1:3), (alphaS)-
  • Benzenepropanoic acid, 3-((2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy)-alpha-(1-methylethoxy)-, calcium salt, trihydrate, (alphaS)-
  • E-3030 trihydrate
  • UNII-H7SNV8966R

Registry Numbers

CAS Registry Number

  • 913722-78-8

FDA UNII

  • H7SNV8966R

System Generated Number

  • 0913722788

Structure Descriptors

InChI

1S/2C22H23ClFNO5.Ca.3H2O/c2*1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25;;;;/h2*3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27);;3*1H2/q;;+2;;;/p-2/t2*18-,21-;;;;/m00..../s1

InChIKey

CSKKJQBSCJPQKZ-YTTQYYBFSA-L

Smiles

O.O.O.[Ca+2].CC(C)O[C@@H](Cc1cccc(OC[C@H](F)COc2ccc(Cl)cc2C#N)c1)C(=O)[O-].CC(C)O[C@@H](Cc3cccc(OC[C@H](F)COc4ccc(Cl)cc4C#N)c3)C(=O)[O-]