| Properties | Image |
|---|
| MNX_ID | MNXM40667 |
 |
| reference | chebi:51767 |
| formula | C37H33N3O13S2 |
| global charge | 0 |
| mol weight | 791.813 |
| InChIKey | KBWNZHUGGRDAEA-UHFFFAOYSA-N |
| InChI | InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)24-9-18(5-6-21(24)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51) |
| SMILES | CC1(C)C=C(CS(=O)(=O)O)C2=C(C=C3OC4=CC5=[NH+]C(C)(C)C=C(CS(=O)(=O)[O-])C5=CC4=C(C4=C(C(=O)O)C=CC(C(=O)ON5C(=O)CCC5=O)=C4)C3=C2)N1 |
MNX internals
| InChI (mnx) | InChI=1/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)24-9-18(5-6-21(24)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51) |
 |
| SMILES (mnx) | [CH3:1][C:36]1([CH3:2])[CH:14]=[C:19]([CH2:16][S:54]([OH:46])(=[O:47])=[O:48])[C:22]2=[CH:10][C:25]3=[C:29]([CH:12]=[C:27]2[NH:38]1)[O:52][C:30]1=[CH:13][C:28]2=[N:39][C:37]([CH3:3])([CH3:4])[CH:15]=[C:20]([CH2:17][S:55]([OH:49])(=[O:50])=[O:51])[C:23]2=[CH:11][C:26]1=[C:33]3[C:24]1=[C:21]([C:34](=[O:43])[OH:44])[CH:6]=[CH:5][C:18]([C:35](=[O:45])[O:53][N:40]2[C:31](=[O:41])[CH2:7][CH2:8][C:32]2=[O:42])=[CH:9]1 |
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