fosaprepitant dimeglumine

Properties Image MNX_ID MNXM105206 reference chebi:64311 formula C37H56F7N6O16P global charge 0 mol weight 1004.841 InChIKey VRQHBYGYXDWZDL-OOZCZQCLSA-N InChI InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1 SMILES CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(CC2=NN(P(=O)(O)O)C(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 MNX internals InChI (mnx) InChI=1/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1 SMILES (mnx) [CH3:1][C@H:12]([C:14]1=[CH:8][C:15]([C:22]([F:25])([F:26])[F:27])=[CH:10][C:16]([C:23]([F:28])([F:29])[F:30])=[CH:9]1)[O:40][C@@H:20]1[C@H:19]([C:13]2=[CH:3][CH:5]=[C:17]([F:24])[CH:4]=[CH:2]2)[N:33]([CH2:11][C:18]2=[N:31][C:21](=[O:35])[N:34]([P:41]([OH:36])([OH:37])=[O:38])[NH:32]2)[CH2:6][CH2:7][O:39]1.[CH3:42][NH:49][CH2:43][C@@H:45]([C@H:47]([C@@H:48]([C@@H:46]([CH2:44][OH:50])[OH:52])[OH:54])[OH:53])[OH:51].[CH3:55][NH:62][CH2:56][C@@H:58]([C@H:60]([C@@H:61]([C@@H:59]([CH2:57][OH:63])[OH:65])[OH:67])[OH:66])[OH:64]

Parent-child relations graph

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