| Properties | Image |
|---|
| MNX_ID | MNXM1103531 |
 |
| reference | metacycM:CPD-12996 |
| formula | C30H33N9O12 |
| global charge | -4 |
| mol weight | 711.645 |
| InChIKey | IZNASDYZFZUYJM-XWSJACJDSA-J |
| InChI | InChI=1S/C30H37N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,16-19H,5-13H2,(H,33,41)(H,34,40)(H,35,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,32,36,37,45)/p-4/t16-,17+,18+,19+/m1/s1 |
| SMILES | NC1=NC(=O)C2=C(NC[C@@H]3CN(C4=CC=C(C(=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=C4)CN23)N1 |
MNX internals
| InChI (mnx) | InChI=1/C30H37N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,16-19H,5-13H2,(H,33,41)(H,34,40)(H,35,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,32,36,37,45)/t16-,17+,18+,19+/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:15]([N:38]2[CH2:12][C@H:16]3[CH2:11][NH:32][C:24]4=[C:23]([C:26]([OH:45])=[N:37][C:30](=[NH:31])[NH:36]4)[N:39]3[CH2:13]2)=[CH:4][CH:2]=[C:14]1[C:25]([NH:35][C@@H:19]([CH2:6][CH2:9][C:21](=[N:33][C@@H:17]([CH2:5][CH2:8][C:20](=[N:34][C@@H:18]([CH2:7][CH2:10][C:22](=[O:42])[OH:43])[C:28](=[O:48])[OH:49])[OH:40])[C:27](=[O:46])[OH:47])[OH:41])[C:29](=[O:50])[OH:51])=[O:44] |
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