| Properties | Image |
|---|
| MNX_ID | MNXM105872 |
 |
| reference | chebi:66106 |
| formula | C36H45BrN4O7 |
| global charge | 0 |
| mol weight | 725.681 |
| InChIKey | BJPMREHPIFRLGM-KALUOVLNSA-N |
| InChI | InChI=1S/C36H45BrN4O7/c1-19-15-21(3)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(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,32,39,42,44H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-,32?/m1/s1 |
| SMILES | C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC2=C(Br)NC3=C2C=CC=C3)C(=O)N[C@@H](C2=CC=C(O)C=C2)CC(=O)O[C@@H](C)C[C@@H](C)C1O |
MNX internals
| InChI (mnx) | InChI=1/C36H45BrN4O7/c1-19-15-21(3)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(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,32,39,42,44H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-,32?/m1/s1 |
 |
| SMILES (mnx) | [CH2:1]=[C:19]1[CH2:15][C@H:21]([CH3:3])[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:22]([CH3:4])[CH2:16][C@@H:20]([CH3:2])[CH:32]1[OH:44] |
|