| Properties | Image |
|---|
| MNX_ID | MNXM160978 |
 |
| reference | chebi:32121 |
| formula | C39H54N6O8S |
| global charge | 0 |
| mol weight | 766.962 |
| InChIKey | IRHXGOXEBNJUSN-YOXDLBRISA-N |
| InChI | InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1 |
| SMILES | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=C(C=CC=C2)C=C1.CS(=O)(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C:38]([CH3:2])([CH3:3])[N:43]=[C:37]([C@@H:32]1[CH2:20][C@@H:26]2[CH2:14][CH2:7][CH2:8][CH2:15][C@@H:27]2[CH2:22][N:44]1[CH2:23][C@H:33]([C@H:30]([CH2:19][C:24]1=[CH:11][CH:5]=[CH:4][CH:6]=[CH:12]1)[N:41]=[C:36]([C@H:31]([CH2:21][C:34](=[NH:39])[OH:46])[NH:42][C:35]([C:29]1=[N:40][C:28]2=[CH:16][CH:10]=[CH:9][CH:13]=[C:25]2[CH:17]=[CH:18]1)=[O:47])[OH:48])[OH:45])[OH:49].[CH3:50][S:54]([OH:51])(=[O:52])=[O:53] |
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