| Properties | Image |
|---|
| MNX_ID | MNXM113695 |
 |
| reference | chebi:69171 |
| formula | C40H46O13 |
| global charge | 0 |
| mol weight | 734.795 |
| InChIKey | OFOHNNXIPQIVSD-XNFYJXMLSA-N |
| InChI | InChI=1S/C40H46O13/c1-20(2)38-31(48-24(6)42)22(4)39-28-19-21(3)30(47-23(5)41)37(28,46)35(50-34(44)26-15-11-9-12-16-26)36(8,45)32(49-25(7)43)29(39)33(38)51-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37+,38-,39-,40?/m0/s1 |
| SMILES | C=C(C)[C@@]12OC3(C4=CC=CC=C4)O[C@@H]1[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@H](OC(=O)C4=CC=CC=C4)[C@@]4(O)[C@@H](C[C@H](C)[C@@H]4OC(C)=O)[C@@]1(O3)[C@H](C)[C@@H]2OC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C40H46O13/c1-20(2)38-31(48-24(6)42)22(4)39-28-19-21(3)30(47-23(5)41)37(28,46)35(50-34(44)26-15-11-9-12-16-26)36(8,45)32(49-25(7)43)29(39)33(38)51-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37+,38-,39-,40?/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]=[C:20]([CH3:2])[C@:38]12[C@@H:31]([O:48][C:24]([CH3:6])=[O:42])[C@@H:22]([CH3:4])[C@:39]34[C@@H:28]5[CH2:19][C@H:21]([CH3:3])[C@H:30]([O:47][C:23]([CH3:5])=[O:41])[C@@:37]5([OH:46])[C@H:35]([O:50][C:34]([C:26]5=[CH:15][CH:11]=[CH:9][CH:12]=[CH:16]5)=[O:44])[C@:36]([CH3:8])([OH:45])[C@@H:32]([O:49][C:25]([CH3:7])=[O:43])[C@H:29]3[C@H:33]1[O:51][C:40]([C:27]1=[CH:17][CH:13]=[CH:10][CH:14]=[CH:18]1)([O:52]2)[O:53]4 |
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