| Properties | Image |
|---|
| MNX_ID | MNXM1103379 |
 |
| reference | metacycM:CPD-12998 |
| formula | C40H45N11O18 |
| global charge | -6 |
| mol weight | 967.859 |
| InChIKey | ULQWZJXUXMEHOO-RFXJPFPRSA-H |
| InChI | InChI=1S/C40H51N11O18/c41-40-48-32-31(34(59)49-40)51-17-50(16-20(51)15-42-32)19-3-1-18(2-4-19)33(58)47-25(39(68)69)8-13-29(55)45-23(37(64)65)6-11-27(53)43-21(35(60)61)5-10-26(52)44-22(36(62)63)7-12-28(54)46-24(38(66)67)9-14-30(56)57/h1-4,20-25H,5-17H2,(H,43,53)(H,44,52)(H,45,55)(H,46,54)(H,47,58)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,48,49,59)/p-6/t20-,21+,22+,23+,24+,25+/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)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C4)CN23)N1 |
MNX internals
| InChI (mnx) | InChI=1/C40H51N11O18/c41-40-48-32-31(34(59)49-40)51-17-50(16-20(51)15-42-32)19-3-1-18(2-4-19)33(58)47-25(39(68)69)8-13-29(55)45-23(37(64)65)6-11-27(53)43-21(35(60)61)5-10-26(52)44-22(36(62)63)7-12-28(54)46-24(38(66)67)9-14-30(56)57/h1-4,20-25H,5-17H2,(H,43,53)(H,44,52)(H,45,55)(H,46,54)(H,47,58)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,48,49,59)/t20-,21+,22+,23+,24+,25+/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:19]([N:50]2[CH2:16][C@H:20]3[CH2:15][NH:42][C:32]4=[C:31]([C:34]([OH:59])=[N:49][C:40](=[NH:41])[NH:48]4)[N:51]3[CH2:17]2)=[CH:4][CH:2]=[C:18]1[C:33]([NH:47][C@@H:25]([CH2:8][CH2:13][C:29](=[N:45][C@@H:23]([CH2:6][CH2:11][C:27](=[N:43][C@@H:21]([CH2:5][CH2:10][C:26](=[N:44][C@@H:22]([CH2:7][CH2:12][C:28](=[N:46][C@@H:24]([CH2:9][CH2:14][C:30](=[O:56])[OH:57])[C:38](=[O:66])[OH:67])[OH:54])[C:36](=[O:62])[OH:63])[OH:52])[C:35](=[O:60])[OH:61])[OH:53])[C:37](=[O:64])[OH:65])[OH:55])[C:39](=[O:68])[OH:69])=[O:58] |
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