| Properties | Image |
|---|
| MNX_ID | MNXM106064 |
 |
| reference | chebi:66547 |
| formula | C56H82BrN9O17 |
| global charge | 0 |
| mol weight | 1233.222 |
| InChIKey | VIXXINFROOFGPE-NCLDEZEWSA-N |
| InChI | InChI=1S/C56H82BrN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1 |
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@H](O)CO)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C(Br)=C2)N(C)C(=O)[C@H]([C@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C56H82BrN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:26]([CH3:2])[CH2:22][C@H:38]1[C:49]([OH:75])=[N:60][C@H:37]2[CH2:19][CH2:21][C@@H:42]([OH:72])[N:66]([C@@H:46]([C@H:30]([CH3:8])[OH:68])[C:55](=[O:81])[N:65]([CH3:10])[C@@H:39]([CH2:24][C:33]3=[CH:23][C:35]([Br:57])=[C:40]([OH:70])[CH:20]=[CH:16]3)[C:50]([OH:76])=[N:63][C@@H:44]([CH:28]([CH3:5])[CH3:6])[C:56](=[O:82])[O:83][C@H:31]([CH3:9])[C@H:45]([N:64]=[C:52]([C@H:43]([CH:27]([CH3:3])[CH3:4])[N:62]=[C:47]([C@H:29]([CH3:7])[N:58]=[C:48]([C@H:36]([CH2:13][CH2:11][CH2:12][C:32]3=[CH:15][CH:18]=[C:34]([OH:69])[CH:17]=[CH:14]3)[N:59]=[C:51]([C@@H:41]([CH2:25][OH:67])[OH:71])[OH:77])[OH:74])[OH:73])[OH:78])[C:53]([OH:79])=[N:61]1)[C:54]2=[O:80] |
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