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Details

Stereochemistry ABSOLUTE
Molecular Formula C56H63F5N10O8
Molecular Weight 1099.1558
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of O-DESMETHYL PIBRENTASVIR

SMILES

C[C@]([H])([C@@]([H])(C(=O)N1CCC[C@@]1([H])c2nc3cc(c(cc3[nH]2)F)[C@@]4([H])CC[C@]([H])(c5cc6c(cc5F)[nH]c([C@]7([H])CCCN7C(=O)[C@]([H])([C@@]([H])(C)OC)N=C(O)OC)n6)N4c8cc(c(c(c8)F)N9CCC(CC9)c%10ccc(cc%10)F)F)N=C(O)OC)O

InChI

InChIKey=AHAMVGFSAJASAT-STNFNTAQSA-N
InChI=1S/C56H63F5N10O8/c1-28(72)48(66-55(75)78-4)53(73)69-18-6-8-46(69)51-62-40-24-34(36(58)26-42(40)64-51)44-14-15-45(71(44)33-22-38(60)50(39(61)23-33)68-20-16-31(17-21-68)30-10-12-32(57)13-11-30)35-25-41-43(27-37(35)59)65-52(63-41)47-9-7-19-70(47)54(74)49(29(2)77-3)67-56(76)79-5/h10-13,22-29,31,44-49,72H,6-9,14-21H2,1-5H3,(H,62,64)(H,63,65)(H,66,75)(H,67,76)/t28-,29-,44-,45-,46+,47+,48+,49+/m1/s1

HIDE SMILES / InChI

Molecular Formula C56H63F5N10O8
Molecular Weight 1099.1558
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 16:30:55 UTC 2021
Edited
by admin
on Sat Jun 26 16:30:55 UTC 2021
Record UNII
UF714AA4Y7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
O-DESMETHYL PIBRENTASVIR
Common Name English
PIBRENTASVIR METABOLITE M4
Common Name English
METHYL ((2S,3R)-1-((S)-2-(5-((2R,5R)-1-(3,5-DIFLUORO-4-(4-(4-FLUOROPHENYL)PIPERIDIN-1-YL)PHENYL)-5-(6-FLUORO-2-((S)-1-(N-(METHOXYCARBONYL)-O-METHYL-L-THREONYL)PYRROLIDIN-2-YL)-1H-BENZO(D)IMIDAZOL-5-YL)PYRROLIDIN-2-YL)-6-FLUORO-1H-BENZO(D)IMIDAZOL-2-YL)PY
Systematic Name English
Code System Code Type Description
FDA UNII
UF714AA4Y7
Created by admin on Sat Jun 26 16:30:55 UTC 2021 , Edited by admin on Sat Jun 26 16:30:55 UTC 2021
PRIMARY
PUBCHEM
133083163
Created by admin on Sat Jun 26 16:30:55 UTC 2021 , Edited by admin on Sat Jun 26 16:30:55 UTC 2021
PRIMARY
Related Record Type Details
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