| Properties | Image |
|---|
| MNX_ID | MNXM119271 |
 |
| reference | hmdb:HMDB0033579 |
| formula | C42H48N2O18 |
| global charge | 0 |
| mol weight | 868.842 |
| InChIKey | WYGMSWSZNDHDMQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C42H48N2O18/c1-19-20(2)36(50)61-33-31(56-22(4)46)35(59-25(7)49)41(18-54-21(3)45)34(58-24(6)48)30(60-37(51)26-12-10-14-43-16-26)28-32(57-23(5)47)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H3 |
| SMILES | CC(=O)OCC12C(OC(C)=O)C(OC(=O)C3=CN=CC=C3)C3C(OC(C)=O)C14OC3(C)COC(=O)C1=C(N=CC=C1)C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O |
MNX internals
| InChI (mnx) | InChI=1/C42H48N2O18/c1-19-20(2)36(50)61-33-31(56-22(4)46)35(59-25(7)49)41(18-54-21(3)45)34(58-24(6)48)30(60-37(51)26-12-10-14-43-16-26)28-32(57-23(5)47)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H3/t19?,20?,28?,30?,31?,32?,33?,34?,35?,39?,40?,41?,42? |
 |
| SMILES (mnx) | [CH3:1][CH:19]1[CH:20]([CH3:2])[C:36](=[O:50])[O:61][CH:33]2[CH:31]([O:56][C:22]([CH3:4])=[O:46])[CH:35]([O:59][C:25]([CH3:7])=[O:49])[C:41]3([CH2:18][O:54][C:21]([CH3:3])=[O:45])[CH:34]([O:58][C:24]([CH3:6])=[O:48])[CH:30]([O:60][C:37]([C:26]4=[CH:16][N:43]=[CH:14][CH:10]=[CH:12]4)=[O:51])[CH:28]4[CH:32]([O:57][C:23]([CH3:5])=[O:47])[C:42]3([C:40]2([CH3:9])[OH:53])[O:62][C:39]4([CH3:8])[CH2:17][O:55][C:38](=[O:52])[C:27]2=[C:29]1[N:44]=[CH:15][CH:11]=[CH:13]2 |
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