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Details

Stereochemistry ABSOLUTE
Molecular Formula C43H50N8O10S2
Molecular Weight 903.035
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of S-((2R,6S,12S,13R,13AR,14AR,16AS)-14A-((CYCLOPROPYLSULFONYL)CARBAMOYL)-13-HYDROXY-6-(5-METHYLPYRAZINE-2-CARBOXAMIDO)-5,16-DIOXO-2-(PHENANTHRIDIN-6-YLOXY)OCTADECAHYDROCYCLOPROPA(E)PYRROLO(1,2-A)(1,4)DIAZACYCLOPENTADECIN-12-YL)-L-CYSTEINE

SMILES

[H][C@@]12C[C@]1(NC(=O)[C@]3([H])C[C@H](CN3C(=O)[C@H](CCCCC[C@H](SC[C@H](N)C(O)=O)[C@@H]2O)NC(=O)C4=CN=C(C)C=N4)OC5=NC6=C(C=CC=C6)C7=C5C=CC=C7)C(=O)NS(=O)(=O)C8CC8

InChI

InChIKey=JIGNASPCIUXKGH-UQSTUKRTSA-N
InChI=1S/C43H50N8O10S2/c1-23-19-46-33(20-45-23)37(53)47-32-13-3-2-4-14-35(62-22-30(44)41(56)57)36(52)29-18-43(29,42(58)50-63(59,60)25-15-16-25)49-38(54)34-17-24(21-51(34)40(32)55)61-39-28-11-6-5-9-26(28)27-10-7-8-12-31(27)48-39/h5-12,19-20,24-25,29-30,32,34-36,52H,2-4,13-18,21-22,44H2,1H3,(H,47,53)(H,49,54)(H,50,58)(H,56,57)/t24-,29+,30+,32+,34+,35+,36-,43-/m1/s1

HIDE SMILES / InChI

Molecular Formula C43H50N8O10S2
Molecular Weight 903.035
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 Thu Jul 06 20:09:56 UTC 2023
Edited
by admin
on Thu Jul 06 20:09:56 UTC 2023
Record UNII
3YR6LQ2BCY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
S-((2R,6S,12S,13R,13AR,14AR,16AS)-14A-((CYCLOPROPYLSULFONYL)CARBAMOYL)-13-HYDROXY-6-(5-METHYLPYRAZINE-2-CARBOXAMIDO)-5,16-DIOXO-2-(PHENANTHRIDIN-6-YLOXY)OCTADECAHYDROCYCLOPROPA(E)PYRROLO(1,2-A)(1,4)DIAZACYCLOPENTADECIN-12-YL)-L-CYSTEINE
Systematic Name English
PARITAPREVIR METABOLITE M24
Common Name English
Code System Code Type Description
PUBCHEM
156596434
Created by admin on Thu Jul 06 20:09:56 UTC 2023 , Edited by admin on Thu Jul 06 20:09:56 UTC 2023
PRIMARY
FDA UNII
3YR6LQ2BCY
Created by admin on Thu Jul 06 20:09:56 UTC 2023 , Edited by admin on Thu Jul 06 20:09:56 UTC 2023
PRIMARY
CAS
2205844-41-1
Created by admin on Thu Jul 06 20:09:56 UTC 2023 , Edited by admin on Thu Jul 06 20:09:56 UTC 2023
PRIMARY
Related Record Type Details
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