| Properties | Image |
|---|
| MNX_ID | MNXM48274 |
 |
| reference | chebi:52720 |
| formula | C31H36N2O8S2 |
| global charge | 0 |
| mol weight | 628.769 |
| InChIKey | VRQVBVFJEIJSIE-UHFFFAOYSA-N |
| InChI | InChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41) |
| SMILES | CC1(C)C(=CC=CC=CC2=NC3=C(C=C(S(=O)(=O)O)C=C3)C2(C)C)N(CCCCCC(=O)O)C2=C1C=C(S(=O)(=O)O)C=C2 |
MNX internals
| InChI (mnx) | InChI=1/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/b8-5?,11-7?,28-12? |
 |
| SMILES (mnx) | [CH3:1][C:30]1([CH3:2])[C:23]2=[C:25]([CH:16]=[CH:14][C:21]([S:42]([OH:36])(=[O:37])=[O:38])=[CH:19]2)[N:32]=[C:27]1[CH:11]=[CH:7][CH:5]=[CH:8][CH:12]=[C:28]1[C:31]([CH3:3])([CH3:4])[C:24]2=[C:26]([CH:17]=[CH:15][C:22]([S:43]([OH:39])(=[O:40])=[O:41])=[CH:20]2)[N:33]1[CH2:18][CH2:10][CH2:6][CH2:9][CH2:13][C:29](=[O:34])[OH:35] |
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