| Properties | Image |
|---|
| MNX_ID | MNXM153267 |
 |
| reference | keggD:D09879 |
| formula | C42H56N4O7S2 |
| global charge | 0 |
| mol weight | 793.065 |
| InChIKey | IXPBPUPDRDCRSY-YLZLUMLXSA-N |
| InChI | InChI=1S/C41H52N4O4S.CH4O3S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1 |
| SMILES | CCCCOCCOC1=CC=C(C2=CC3=C(C=C2)N(CC(C)C)CCC/C(C(=O)NC2=CC=C([S@@](=O)CC4=CN=CN4CCC)C=C2)=C\3)C=C1.CS(=O)(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C41H52N4O4S.CH4O3S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:22][O:48][CH2:23][CH2:24][O:49][C:38]1=[CH:16][CH:11]=[C:32]([C:33]2=[CH:12][CH:19]=[C:40]3[C:35](=[CH:25]2)/[CH:26]=[C:34](/[C:41]([NH:43][C:36]2=[CH:14][CH:18]=[C:39]([S@:50]([CH2:29][C:37]4=[CH:27][N:42]=[CH:30][N:45]4[CH2:20][CH2:6][CH3:2])=[O:47])[CH:17]=[CH:13]2)=[O:46])[CH2:9][CH2:8][CH2:21][N:44]3[CH2:28][CH:31]([CH3:3])[CH3:4])[CH:10]=[CH:15]1.[CH3:51][S:55]([OH:52])(=[O:53])=[O:54] |
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