| Properties | Image |
|---|
| MNX_ID | MNXM1368135 |
 |
| reference | seedM:cpd03834 |
| formula | C44H44N4O17 |
| global charge | -8 |
| mol weight | 900.847 |
| InChIKey | WXSCTOWDVYPNMH-WBCCZRPVSA-F |
| InChI | InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45-46H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/t24-,41-,42+,43+,44?/m1/s1 |
| SMILES | CC(=O)C12N=C(C=C3NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])CC3=C(CC(=O)[O-])C(CCC(=O)[O-])=C(CC4=NC1=C(CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])N3)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45-46H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b31-17?/t24-,41-,42+,43+,44?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:20]([C:44]12[C:40]3=[C:25]([CH2:14][C:37](=[O:60])[OH:61])[C@@:41]([CH3:2])([CH2:12][CH2:11][C:35](=[O:56])[OH:57])[C:30](=[N:47]3)[CH2:16][C:27]3=[C:21]([CH2:5][CH2:8][C:32](=[O:50])[OH:51])[C:22]([CH2:13][C:36](=[O:58])[OH:59])=[C:26]([CH2:15][C:28]4=[C:23]([CH2:6][CH2:9][C:33](=[O:52])[OH:53])[C@:42]([CH3:3])([CH2:18][C:38](=[O:62])[OH:63])[C:31](=[CH:17][C:29](=[N:48]1)[C@@H:24]([CH2:7][CH2:10][C:34](=[O:54])[OH:55])[C@:43]2([CH3:4])[CH2:19][C:39](=[O:64])[OH:65])[NH:46]4)[NH:45]3)=[O:49] |
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