| Properties | Image |
|---|
| MNX_ID | MNXM1130198 |
 |
| reference | keggD:D11901 |
| formula | C45H47N7O9S3 |
| global charge | 0 |
| mol weight | 926.112 |
| InChIKey | WXFYZNXSBYPTSS-KYWULLABSA-N |
| InChI | InChI=1S/C38H42N6O6S2.C7H5NO3S/c1-43(25-8-10-26(11-9-25)50-37(48)38(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-44-30-14-7-24(21-29(30)41-42-44)22-39-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)40-36;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h2-3,5-7,12-16,19-21,25-26,32,39,45-46,49H,4,8-11,17-18,22-23H2,1H3,(H,40,47);1-4H,(H,8,9)/t25-,26-,32-;/m0./s1 |
| SMILES | CN(CCCN1N=NC2=CC(CNC[C@H](O)C3=CC=C(O)C4=C3C=CC(=O)N4)=CC=C21)[C@H]1CC[C@H](OC(=O)C(O)(C2=CC=CS2)C2=CC=CS2)CC1.O=C1NS(=O)(=O)C2=C1C=CC=C2 |
MNX internals
| InChI (mnx) | InChI=1/C38H42N6O6S2.C7H5NO3S/c1-43(25-8-10-26(11-9-25)50-37(48)38(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-44-30-14-7-24(21-29(30)41-42-44)22-39-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)40-36;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h2-3,5-7,12-16,19-21,25-26,32,39,45-46,49H,4,8-11,17-18,22-23H2,1H3,(H,40,47);1-4H,(H,8,9)/t25-,26-,32-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][N:43]([CH2:17][CH2:4][CH2:18][N:44]1[C:30]2=[C:29]([CH:21]=[C:24]([CH2:22][NH:39][CH2:23][C@@H:32]([C:27]3=[C:28]4[CH:13]=[CH:16][C:35]([OH:47])=[N:40][C:36]4=[C:31]([OH:45])[CH:15]=[CH:12]3)[OH:46])[CH:7]=[CH:14]2)[N:41]=[N:42]1)[C@H:25]1[CH2:8][CH2:10][C@H:26]([O:50][C:37]([C:38]([C:33]2=[CH:5][CH:2]=[CH:19][S:51]2)([C:34]2=[CH:6][CH:3]=[CH:20][S:52]2)[OH:49])=[O:48])[CH2:11][CH2:9]1.[CH:53]1=[CH:54][CH:56]=[C:58]2[C:57](=[CH:55]1)[C:59]([OH:61])=[N:60][S:64]2(=[O:62])=[O:63] |
|