| Properties | Image |
|---|
| MNX_ID | MNXM155623 |
 |
| reference | chebi:52825 |
| formula | C42H45N2O9S2 |
| global charge | -1 |
| mol weight | 785.961 |
| InChIKey | MUBMAAKLVCZOOD-UHFFFAOYSA-M |
| InChI | InChI=1S/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/p-1 |
| SMILES | CCN1C2=C(C=C3C(C=CC=C4N(CCCS(=O)(=O)[O-])C5=CC=C(S(=O)(=O)[O-])C=C5C4(C)CCCC(=O)O)=CC(C4=CC=CC=C4)=[O+]C3=C2)C(C)=CC1(C)C |
MNX internals
| InChI (mnx) | InChI=1/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/b15-10?,39-16?/t42? |
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| SMILES (mnx) | [CH3:1][CH2:6][N:44]1[C:36]2=[C:32]([CH:25]=[C:33]3[C:30]([CH:15]=[CH:10][CH:16]=[C:39]4[C:42]([CH3:5])([CH2:20][CH2:11][CH2:17][C:40](=[O:45])[OH:46])[C:34]5=[C:35]([CH:19]=[CH:18][C:31]([S:55]([O-:50])(=[O:51])=[O:52])=[CH:24]5)[N:43]4[CH2:21][CH2:12][CH2:22][S:54](=[O:47])([OH:48])=[O:49])=[CH:23][C:37]([C:29]4=[CH:13][CH:8]=[CH:7][CH:9]=[CH:14]4)=[O+:53][C:38]3=[CH:26]2)[C:28]([CH3:2])=[CH:27][C:41]1([CH3:3])[CH3:4] |
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