(1R,2S,1'R,2'S)-doxacurium

Properties Image MNX_ID MNXM30483 reference chebi:59820 formula C56H78N2O16 global charge 2 mol weight 1035.238 InChIKey GBLRQXKSCRCLBZ-YVQAASCFSA-N InChI InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m1/s1 SMILES COC1=CC(C[C@@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC MNX internals InChI (mnx) InChI=1/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m1/s1 SMILES (mnx) [CH3:1][N@@+:57]1([CH2:21][CH2:15][CH2:25][O:73][C:47]([CH2:17][CH2:18][C:48](=[O:60])[O:74][CH2:26][CH2:16][CH2:22][N@+:58]2([CH3:2])[CH2:24][CH2:20][C:38]3=[CH:34][C:46]([O:66][CH3:8])=[C:54]([O:70][CH3:12])[C:56]([O:72][CH3:14])=[C:50]3[C@H:40]2[CH2:28][C:36]2=[CH:31][C:43]([O:63][CH3:5])=[C:52]([O:68][CH3:10])[C:44]([O:64][CH3:6])=[CH:32]2)=[O:59])[CH2:23][CH2:19][C:37]2=[CH:33][C:45]([O:65][CH3:7])=[C:53]([O:69][CH3:11])[C:55]([O:71][CH3:13])=[C:49]2[C@H:39]1[CH2:27][C:35]1=[CH:29][C:41]([O:61][CH3:3])=[C:51]([O:67][CH3:9])[C:42]([O:62][CH3:4])=[CH:30]1

Parent-child relations graph

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