vorapaxar sulfate

Properties Image MNX_ID MNXM162140 reference chebi:83314 formula C29H35FN2O8S global charge 0 mol weight 590.67 InChIKey NQRYCIGCIAWEIC-CKLVGUEFSA-N InChI InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1 SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/C1=CC=C(C2=CC(F)=CC=C2)C=N1.O=S(=O)(O)O MNX internals InChI (mnx) InChI=1/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1 SMILES (mnx) [CH3:1][CH2:3][O:35][C:29](=[N:32][C@@H:23]1[CH2:10][CH2:11][C@@H:24]2[C@@H:20]([CH2:14]1)[CH2:15][C@@H:26]1[C@@H:27]([C@@H:17]([CH3:2])[O:36][C:28]1=[O:33])[C@H:25]2/[CH:12]=[CH:9]/[C:22]1=[N:31][CH:16]=[C:19]([C:18]2=[CH:13][C:21]([F:30])=[CH:6][CH:4]=[CH:5]2)[CH:7]=[CH:8]1)[OH:34].[OH:37][S:41]([OH:38])(=[O:39])=[O:40]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0