| Properties | Image |
|---|
| MNX_ID | MNXM155629 |
 |
| reference | chebi:52833 |
| formula | C38H47N2O9S2 |
| global charge | -1 |
| mol weight | 739.933 |
| InChIKey | AHBJDLINWYCBBT-UHFFFAOYSA-M |
| InChI | InChI=1S/C38H48N2O9S2/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48)/p-1 |
| SMILES | CCN(CC)C1=CC=C2C(C=CC=CC=C3N(CCCS(=O)(=O)[O-])C4=CC=C(S(=O)(=O)[O-])C=C4C3(C)CCCC(=O)O)=CC(C(C)(C)C)=[O+]C2=C1 |
MNX internals
| InChI (mnx) | InChI=1/C38H48N2O9S2/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48)/t38? |
 |
| SMILES (mnx) | [CH3:1][CH2:7][N:39]([CH2:8][CH3:2])[C:28]1=[CH:25][C:33]2=[C:30]([CH:19]=[CH:17]1)[C:27](=[CH:14][CH:10]=[CH:9][CH:11]=[CH:15][C:34]1=[N+:40]([CH2:22][CH2:13][CH2:23][S:50](=[O:43])([OH:44])=[O:45])[C:32]3=[C:31]([CH:26]=[C:29]([S:51]([O-:46])(=[O:47])=[O:48])[CH:18]=[CH:20]3)[C:38]1([CH3:6])[CH2:21][CH2:12][CH2:16][C:36](=[O:41])[OH:42])[CH:24]=[C:35]([C:37]([CH3:3])([CH3:4])[CH3:5])[O:49]2 |
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