| Properties | Image |
|---|
| MNX_ID | MNXM1104876 |
 |
| reference | metacycM:CPD-12995 |
| formula | C34H39N10O15 |
| global charge | -5 |
| mol weight | 827.741 |
| InChIKey | QMRDYSJNELIKRE-SXYSDOLCSA-I |
| InChI | InChI=1S/C34H44N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,17-21,36,38H,5-14H2,(H,39,45)(H,40,47)(H,41,46)(H,42,50)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H4,35,37,43,44,51)/p-5/t17-,18-,19-,20-,21-/m0/s1 |
| SMILES | NC1=NC2=C(N[C@@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)CN2)C(=O)N1 |
MNX internals
| InChI (mnx) | InChI=1/C34H44N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,17-21,36,38H,5-14H2,(H,39,45)(H,40,47)(H,41,46)(H,42,50)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H4,35,37,43,44,51)/t17-,18-,19-,20-,21-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:16]([NH:36][CH2:13][C@H:17]2[CH2:14][NH:37][C:27]3=[C:26]([C:29]([OH:51])=[N:44][C:34](=[NH:35])[NH:43]3)[NH:38]2)=[CH:4][CH:2]=[C:15]1[C:28]([NH:42][C@@H:21]([CH2:7][CH2:11][C:24](=[N:40][C@@H:19]([CH2:5][CH2:9][C:22](=[N:39][C@@H:18]([CH2:6][CH2:10][C:23](=[N:41][C@@H:20]([CH2:8][CH2:12][C:25](=[O:48])[OH:49])[C:32](=[O:56])[OH:57])[OH:46])[C:30](=[O:52])[OH:53])[OH:45])[C:31](=[O:54])[OH:55])[OH:47])[C:33](=[O:58])[OH:59])=[O:50] |
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