SCHEMBL14863920

Properties Image MNX_ID MNXM162192 reference chebi:184398 formula C31H33N3O7S global charge 0 mol weight 591.686 InChIKey HZAQOSFFIGVMDH-UHFFFAOYSA-N InChI InChI=1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36) SMILES COC1=C(CC2=CN(CO)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(C(=O)NS(=O)(=O)C2=C(C)C=CC=C2)=C1 MNX internals InChI (mnx) InChI=1/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36) SMILES (mnx) [CH3:1][C:20]1=[CH:7][CH:3]=[CH:6][CH:10]=[C:29]1[S:42]([N:33]=[C:30]([C:22]1=[CH:16][C:28]([O:40][CH3:2])=[C:21]([CH2:15][C:23]2=[CH:18][N:34]([CH2:19][OH:35])[C:27]3=[C:26]2[CH:17]=[C:24]([N:32]=[C:31]([OH:37])[O:41][CH:25]2[CH2:8][CH2:4][CH2:5][CH2:9]2)[CH:13]=[CH:14]3)[CH:11]=[CH:12]1)[OH:36])(=[O:38])=[O:39]

Parent-child relations graph

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