| Properties | Image |
|---|
| MNX_ID | MNXM1372007 |
 |
| reference | seedM:cpd01620 |
| formula | C42H40N4O16 |
| global charge | -8 |
| mol weight | 856.794 |
| InChIKey | MFZGAVZCDXXITC-MMLYINKNSA-F |
| InChI | InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14,16,23-24,43-44H,3-13,15,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b29-14-,30-16?/t23-,24-,41+,42+/m1/s1 |
| SMILES | C[C@@]1(CC(=O)[O-])C2=NC(=CC3=N/C(=C\C4=C(CC(=O)[O-])C(CCC(=O)[O-])=C(CC5=C(CCC(=O)[O-])C(CC(=O)[O-])=C(C2)N5)N4)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@H]1CCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14,16,23-24,43-44H,3-13,15,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16?/t23-,24-,41+,42+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@:41]1([CH2:17][C:39](=[O:59])[OH:60])[C@H:23]([CH2:5][CH2:9][C:35](=[O:51])[OH:52])/[C:29]2=[CH:14]/[C:27]3=[C:21]([CH2:11][C:37](=[O:55])[OH:56])[C:19]([CH2:3][CH2:7][C:33](=[O:47])[OH:48])=[C:25]([CH2:13][C:26]4=[C:20]([CH2:4][CH2:8][C:34](=[O:49])[OH:50])[C:22]([CH2:12][C:38](=[O:57])[OH:58])=[C:28]([CH2:15][C:31]5=[N:46][C:30](=[CH:16][C:32]1=[N:45]2)[C@@H:24]([CH2:6][CH2:10][C:36](=[O:53])[OH:54])[C@:42]5([CH3:2])[CH2:18][C:40](=[O:61])[OH:62])[NH:44]4)[NH:43]3 |
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