| Properties | Image |
|---|
| MNX_ID | MNXM101723 |
 |
| reference | chebi:68183 |
| formula | C36H45NO13 |
| global charge | 0 |
| mol weight | 699.75 |
| InChIKey | MBIDOILZBVMYQI-ALCXGGQDSA-N |
| InChI | InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1 |
| SMILES | C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)C2=CC=CN=C2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:19]1/[CH:13]=[CH:14]/[C:34]([CH3:8])([CH3:9])[C@H:28]([O:48][C:33]([C:26]2=[CH:17][N:37]=[CH:15][CH:11]=[CH:12]2)=[O:44])[CH2:16][C@@H:27]([O:45][C:21]([CH3:3])=[O:38])[C:20](=[CH2:2])[C@H:30]([O:46][C:22]([CH3:4])=[O:39])[C@H:29]2[C@@H:32]([O:47][C:23]([CH3:5])=[O:40])[C@:35]([CH3:10])([O:49][C:24]([CH3:6])=[O:41])[CH2:18][C@:36]2([O:50][C:25]([CH3:7])=[O:42])[C:31]1=[O:43] |
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