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Substance Name: Ombitasvir heminonahydrate
RN: 1456607-70-7
UNII: EQE3I70J3W
InChIKey: AWMWWEBJJCSJHI-MVJJBPFMSA-N

Molecular Formula

  • 2C50-H67-N7-O8.9H2-O

Molecular Weight

  • 1950.3738
 
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Names and Synonyms

Name of Substance

  • Ombitasvir heminonahydrate

Synonyms

  • ABT-267 heminonahydrate
  • L-Prolinamide, 2,2'-(((2S,5S)-1-(4-(1,1-dimethylethyl)phenyl)-2,5-pyrrolidinediyl)di-4,1-phenylene)bis(N-(methoxycarbonyl)-L-valyl-, hydrate (2:9)
  • Ombitasvir heminonahydrate
  • UNII-EQE3I70J3W

Registry Numbers

CAS Registry Number

  • 1456607-70-7

FDA UNII

  • EQE3I70J3W

System Generated Number

  • 1456607707

Structure Descriptors

InChI

1S/2C50H67N7O8.9H2O/c2*1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9;;;;;;;;;/h2*14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63);9*1H2/t2*38-,39-,40-,41-,42-,43-;;;;;;;;;/m00........./s1

InChIKey

AWMWWEBJJCSJHI-MVJJBPFMSA-N

Smiles

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc2ccc(cc2)[C@@H]3CC[C@H](N3c4ccc(cc4)C(C)(C)C)c5ccc(cc5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc2ccc(cc2)[C@@H]3CC[C@H](N3c4ccc(cc4)C(C)(C)C)c5ccc(cc5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.O.O.O.O.O.O.O.O.O