| Properties | Image |
|---|
| MNX_ID | MNXM105874 |
 |
| reference | chebi:66108 |
| formula | C36H45BrN4O7 |
| global charge | 0 |
| mol weight | 725.681 |
| InChIKey | DHQOFPFBUAFCRJ-GFUVCHAISA-N |
| InChI | InChI=1S/C36H45BrN4O7/c1-20-14-21(2)16-23(4)48-32(44)18-29(24-10-12-25(43)13-11-24)39-35(46)31(17-27-26-8-6-7-9-28(26)38-33(27)37)41(5)36(47)30(19-42)40-34(45)22(3)15-20/h6-14,21-23,29-31,38,42-43H,15-19H2,1-5H3,(H,39,46)(H,40,45)/b20-14+/t21-,22-,23-,29+,30-,31+/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](CO)NC(=O)[C@@H](C)C1 |
MNX internals
| InChI (mnx) | InChI=1/C36H45BrN4O7/c1-20-14-21(2)16-23(4)48-32(44)18-29(24-10-12-25(43)13-11-24)39-35(46)31(17-27-26-8-6-7-9-28(26)38-33(27)37)41(5)36(47)30(19-42)40-34(45)22(3)15-20/h6-14,21-23,29-31,38,42-43H,15-19H2,1-5H3,(H,39,46)(H,40,45)/b20-14+/t21-,22-,23-,29+,30-,31+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:20]1=[CH:14]\[C@H:21]([CH3:2])[CH2:16][C@H:23]([CH3:4])[O:48][C:32](=[O:44])[CH2:18][C@H:29]([C:24]2=[CH:11][CH:13]=[C:25]([OH:43])[CH:12]=[CH:10]2)[N:39]=[C:35]([OH:46])[C@@H:31]([CH2:17][C:27]2=[C:33]([Br:37])[NH:38][C:28]3=[CH:9][CH:7]=[CH:6][CH:8]=[C:26]23)[N:41]([CH3:5])[C:36](=[O:47])[C@H:30]([CH2:19][OH:42])[N:40]=[C:34]([OH:45])[C@@H:22]([CH3:3])[CH2:15]1 |
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