| Properties | Image |
|---|
| MNX_ID | MNXM105877 |
 |
| reference | chebi:66111 |
| formula | C35H43BrN4O6 |
| global charge | 0 |
| mol weight | 695.655 |
| InChIKey | RDBNISBUPIBNGP-RAMWEYKWSA-N |
| InChI | InChI=1S/C35H43BrN4O6/c1-20-9-8-10-22(3)46-31(42)19-29(24-13-15-25(41)16-14-24)39-34(44)30(18-27-26-11-6-7-12-28(26)38-32(27)36)40(5)35(45)23(4)37-33(43)21(2)17-20/h6-7,9,11-16,21-23,29-30,38,41H,8,10,17-19H2,1-5H3,(H,37,43)(H,39,44)/b20-9+/t21-,22-,23-,29+,30+/m0/s1 |
| SMILES | C/C1=C\CC[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)C1 |
MNX internals
| InChI (mnx) | InChI=1/C35H43BrN4O6/c1-20-9-8-10-22(3)46-31(42)19-29(24-13-15-25(41)16-14-24)39-34(44)30(18-27-26-11-6-7-12-28(26)38-32(27)36)40(5)35(45)23(4)37-33(43)21(2)17-20/h6-7,9,11-16,21-23,29-30,38,41H,8,10,17-19H2,1-5H3,(H,37,43)(H,39,44)/b20-9+/t21-,22-,23-,29+,30+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:20]1=[CH:9]\[CH2:8][CH2:10][C@H:22]([CH3:3])[O:46][C:31](=[O:42])[CH2:19][C@H:29]([C:24]2=[CH:14][CH:16]=[C:25]([OH:41])[CH:15]=[CH:13]2)[N:39]=[C:34]([OH:44])[C@@H:30]([CH2:18][C:27]2=[C:32]([Br:36])[NH:38][C:28]3=[CH:12][CH:7]=[CH:6][CH:11]=[C:26]23)[N:40]([CH3:5])[C:35](=[O:45])[C@H:23]([CH3:4])[N:37]=[C:33]([OH:43])[C@@H:21]([CH3:2])[CH2:17]1 |
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