Danoprevir

CAS Registry Number®

850876-88-9
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CAS Name

Danoprevir

Molecular Formula

C35H46FN5O9S

Molecular Mass

731.83

Cite this Page

Danoprevir.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=850876-88-9 (retrieved 2024-04-20) (CAS RN: 850876-88-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7+/t22-,23-,27+,28+,35-/m1/s1

InChIKey

InChIKey=ZVTDLPBHTSMEJZ-AIYSODCISA-N

SMILES

C(NS(=O)(=O)C1CC1)(=O)[C@]23[C@@](C2)(/C=C/CCCCC[C@H](NC(OC(C)(C)C)=O)C(=O)N4[C@](C(=O)N3)(C[C@@H](OC(=O)N5CC=6C(C5)=C(F)C=CC6)C4)[H])[H]

Canonical SMILES

O=C(OC(C)(C)C)NC1C(=O)N2CC(OC(=O)N3CC=4C=CC=C(F)C4C3)CC2C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCC1

Other Names for this Substance

  • 2H-Isoindole-2-carboxylic acid, 4-fluoro-1,3-dihydro-, (2R,6S,13aS,14aR,16aS)-14a-[[(cyclopropylsulfonyl)amino]carbonyl]-6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydro-5,16-dioxocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl ester
  • ITMN 191
  • Intermune ITMN-191
  • Danoprevir
  • R 7227

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Deleted or Replaced CAS Registry Numbers

916881-67-9, 1001913-18-3, 1225266-12-5

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