| Properties | Image |
|---|
| MNX_ID | MNXM47937 |
 |
| reference | chebi:38039 |
| formula | C45H52N4O14S2 |
| global charge | 0 |
| mol weight | 937.059 |
| InChIKey | MGIODCZGPVDROX-UHFFFAOYSA-N |
| InChI | InChI=1S/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61) |
| SMILES | CC1(C)C2=CC(S(=O)(=O)O)=CC=C2N(CCCCCC(=O)ON2C(=O)CCC2=O)C1=CC=CC=CC1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)C2=C(C=C(S(=O)(=O)[O-])C=C2)C1(C)C |
MNX internals
| InChI (mnx) | InChI=1/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61) |
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| SMILES (mnx) | [CH3:1][C:44]1([CH3:2])[C:32]2=[C:34]([CH:20]=[CH:18][C:30]([S:64](=[O:56])([OH:57])=[O:58])=[CH:28]2)[N:46]([CH2:26][CH2:12][CH2:6][CH2:10][CH2:16][C:42](=[O:54])[O:62][N:48]2[C:38](=[O:50])[CH2:22][CH2:23][C:39]2=[O:51])[C:36]1=[CH:14][CH:8]=[CH:5][CH:9]=[CH:15][C:37]1=[N+:47]([CH2:27][CH2:13][CH2:7][CH2:11][CH2:17][C:43](=[O:55])[O:63][N:49]2[C:40](=[O:52])[CH2:24][CH2:25][C:41]2=[O:53])[C:35]2=[C:33]([CH:29]=[C:31]([S:65]([O-:59])(=[O:60])=[O:61])[CH:19]=[CH:21]2)[C:45]1([CH3:3])[CH3:4] |
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