| Properties | Image |
|---|
| MNX_ID | MNXM40670 |
 |
| reference | chebi:51250 |
| formula | C39H37N3O13S2 |
| global charge | 0 |
| mol weight | 819.867 |
| InChIKey | KJIGIGGGBKHAAA-UHFFFAOYSA-N |
| InChI | InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)26-11-20(7-8-23(26)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53) |
| SMILES | CN1C2=C(C=C3C(=C2)OC2=CC4=[N+](C)C(C)(C)C=C(CS(=O)(=O)[O-])C4=CC2=C3C2=C(C(=O)O)C=CC(C(=O)ON3C(=O)CCC3=O)=C2)C(CS(=O)(=O)O)=CC1(C)C |
MNX internals
| InChI (mnx) | InChI=1/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)26-11-20(7-8-23(26)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53) |
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| SMILES (mnx) | [CH3:1][C:38]1([CH3:2])[CH:16]=[C:21]([CH2:18][S:56](=[O:48])([OH:49])=[O:50])[C:24]2=[CH:12][C:27]3=[C:31]([CH:14]=[C:29]2[N:40]1[CH3:5])[O+:54]=[C:32]1[CH:15]=[C:30]2[C:25](=[CH:13][C:28]1=[C:35]3[C:26]1=[C:23]([C:36](=[O:45])[OH:46])[CH:8]=[CH:7][C:20]([C:37](=[O:47])[O:55][N:42]3[C:33](=[O:43])[CH2:9][CH2:10][C:34]3=[O:44])=[CH:11]1)[C:22]([CH2:19][S:57]([O-:51])(=[O:52])=[O:53])=[CH:17][C:39]([CH3:3])([CH3:4])[N:41]2[CH3:6] |
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