| Properties | Image |
|---|
| MNX_ID | MNXM100777 |
 |
| reference | chebi:68275 |
| formula | C37H49BrN4O7 |
| global charge | 0 |
| mol weight | 741.724 |
| InChIKey | SAOHIQDCGBINCP-KVSNERESSA-N |
| InChI | InChI=1S/C37H49BrN4O7/c1-21(16-22(2)18-24(4)43)17-23(3)35(46)39-25(5)37(48)42(6)32(19-29-28-10-8-9-11-30(28)40-34(29)38)36(47)41-31(20-33(45)49-7)26-12-14-27(44)15-13-26/h8-16,22-25,31-32,40,43-44H,17-20H2,1-7H3,(H,39,46)(H,41,47)/b21-16+/t22-,23-,24-,25-,31+,32+/m0/s1 |
| SMILES | COC(=O)C[C@@H](NC(=O)[C@@H](CC1=C(Br)NC2=C1C=CC=C2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)O)C1=CC=C(O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C37H49BrN4O7/c1-21(16-22(2)18-24(4)43)17-23(3)35(46)39-25(5)37(48)42(6)32(19-29-28-10-8-9-11-30(28)40-34(29)38)36(47)41-31(20-33(45)49-7)26-12-14-27(44)15-13-26/h8-16,22-25,31-32,40,43-44H,17-20H2,1-7H3,(H,39,46)(H,41,47)/b21-16+/t22-,23-,24-,25-,31+,32+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:21](=[CH:16]\[C@H:22]([CH3:2])[CH2:18][C@H:24]([CH3:4])[OH:43])[CH2:17][C@H:23]([CH3:3])[C:35](=[N:39][C@@H:25]([CH3:5])[C:37]([N:42]([CH3:6])[C@H:32]([CH2:19][C:29]1=[C:34]([Br:38])[NH:40][C:30]2=[CH:11][CH:9]=[CH:8][CH:10]=[C:28]12)[C:36](=[N:41][C@H:31]([CH2:20][C:33](=[O:45])[O:49][CH3:7])[C:26]1=[CH:13][CH:15]=[C:27]([OH:44])[CH:14]=[CH:12]1)[OH:47])=[O:48])[OH:46] |
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