| Properties | Image |
|---|
| MNX_ID | MNXM161084 |
 |
| reference | chebi:52907 |
| formula | C36H36IN3O10S3 |
| global charge | -2 |
| mol weight | 893.8 |
| InChIKey | GNQRIBYFMMSWCZ-UHFFFAOYSA-L |
| InChI | InChI=1S/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2 |
| SMILES | CN1C2=CC=C(NC(=O)CI)C=C2C(C)(C)/C1=C/C=C/C=C/C=C/C1=[N+](CCS(=O)(=O)[O-])C2=CC=C3C(S(=O)(=O)[O-])=CC(S(=O)(=O)[O-])=CC3=C2C1(C)C |
MNX internals
| InChI (mnx) | InChI=1/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50) |
 |
| SMILES (mnx) | [CH3:1][C:35]1([CH3:2])[C:27]2=[C:28]([CH:15]=[CH:13][C:23]([N:38]=[C:33]([CH2:22][I:37])[OH:41])=[CH:19]2)[N+:39]([CH3:5])=[C:31]1[CH:11]=[CH:9][CH:7]=[CH:6][CH:8]=[CH:10][CH:12]=[C:32]1[C:36]([CH3:3])([CH3:4])[C:34]2=[C:29]([CH:16]=[CH:14][C:25]3=[C:26]2[CH:20]=[C:24]([S:52](=[O:45])(=[O:46])[OH:47])[CH:21]=[C:30]3[S:53]([O-:48])(=[O:49])=[O:50])[N:40]1[CH2:17][CH2:18][S:51](=[O:42])(=[O:43])[OH:44] |
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