| Properties | Image |
|---|
| MNX_ID | MNXM105879 |
 |
| reference | chebi:66112 |
| formula | C36H45BrN4O7 |
| global charge | 0 |
| mol weight | 725.681 |
| InChIKey | KKIASCJKLSEAED-NDBXTNKWSA-N |
| InChI | InChI=1S/C36H45BrN4O7/c1-19-15-20(2)32(44)22(4)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(18-31(43)48-21(3)16-19)24-11-13-25(42)14-12-24/h7-15,19,21-23,29-30,32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46)/b20-15+/t19-,21-,22-,23-,29+,30+,32?/m0/s1 |
| SMILES | C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](C2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=C(Br)NC3=C2C=CC=C3)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1O |
MNX internals
| InChI (mnx) | InChI=1/C36H45BrN4O7/c1-19-15-20(2)32(44)22(4)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(18-31(43)48-21(3)16-19)24-11-13-25(42)14-12-24/h7-15,19,21-23,29-30,32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46)/b20-15+/t19-,21-,22-,23-,29+,30+,32?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:19]1/[CH:15]=[C:20](\[CH3:2])[CH:32]([OH:44])[C@H:22]([CH3:4])[C:34]([OH:45])=[N:38][C@@H:23]([CH3:5])[C:36](=[O:47])[N:41]([CH3:6])[C@H:30]([CH2:17][C:27]2=[C:33]([Br:37])[NH:39][C:28]3=[CH:10][CH:8]=[CH:7][CH:9]=[C:26]23)[C:35]([OH:46])=[N:40][C@@H:29]([C:24]2=[CH:12][CH:14]=[C:25]([OH:42])[CH:13]=[CH:11]2)[CH2:18][C:31](=[O:43])[O:48][C@@H:21]([CH3:3])[CH2:16]1 |
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