| 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[nH]c(c(CCC(=O)[O-])c4CC(=O)[O-])Cc4[nH]c(c(CC(=O)[O-])c4CCC(=O)[O-])C2)[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@:2]1([CH2:3][C:4](=[CH2:5])[CH3:6])[C:7]2=[CH:8][C:9](=[CH:10][C:11]3=[CH:12]/[C:13](=[CH:14]\[C:15]4=[C:24]([CH2:25][C:26](=[CH2:27])[CH3:28])[C:18]([CH2:19][CH2:20][C:21](=[CH2:22])[CH3:23])=[C:17]([CH2:16]4)[CH2:29][C:30]4=[C:38]([CH2:39][CH2:40][C:41](=[CH2:42])[NH2:43])[C:33]([CH2:34][C:35](=[CH2:36])[CH3:37])=[C:32]([CH2:31]4)[NH:44]2)[N:45]([NH:46][O:47][O:48](=[O:49])[OH:50])[O@@:51]3([OH:52])[O:53][O:54](=[O:55])[OH:56])[O:57]1[O:58][O:59][O:60](=[O:61])[OH:62] |
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