Catalog Number:
AG00ABKK
Chemical Name:
Ledipasvir D-tartrate
CAS Number:
1502654-87-6
Molecular Formula:
C53H60F2N8O12
Molecular Weight:
1039.0867
MDL Number:
MFCD28168011
IUPAC Name:
(2S,3S)-2,3-dihydroxybutanedioic acid;methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C49H54F2N8O6.C4H6O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6;5-1(3(7)8)2(6)4(9)10/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63);1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,38-,39-,40-,41-;1-,2-/m00/s1
InChI Key:
ZQVLPYMRXLPMDX-KEAIDYLOSA-N
SMILES:
OC(=O)[C@H]([C@@H](C(=O)O)O)O.COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc([nH]1)c1ccc3c(c1)C(F)(F)c1c3ccc(c1)c1ccc3c(c1)[nH]c(n3)[C@@H]1[C@H]3CC[C@@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C3)CC2)C(C)C
UNII:
RT680T6HCQ
