| Properties | Image |
|---|
| MNX_ID | MNXM102169 |
 |
| reference | chebi:69762 |
| formula | C43H49NO18 |
| global charge | 0 |
| mol weight | 867.854 |
| InChIKey | PPRQMPUDIUVHQX-WUPPJWRXSA-N |
| InChI | InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31-,32-,33?,34-,35+,36-,40-,41-,42-,43-/m0/s1 |
| SMILES | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=C(N=CC=C1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)C1=CC=CC=C1)[C@]4(C)O |
MNX internals
| InChI (mnx) | InChI=1/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31-,32-,33?,34-,35+,36-,40-,41-,42-,43-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:20]1[C@H:21]([CH3:2])[C:37](=[O:50])[O:60][C@H:34]2[C@H:32]([O:57][C:24]([CH3:5])=[O:47])[C@H:36]([O:61][C:38]([C:27]3=[CH:14][CH:11]=[CH:10][CH:12]=[CH:15]3)=[O:51])[C@:42]3([CH2:19][O:54][C:22]([CH3:3])=[O:45])[C@H:35]([O:59][C:26]([CH3:7])=[O:49])[C@@H:31]([O:56][C:23]([CH3:4])=[O:46])[C@@H:29]4[CH:33]([O:58][C:25]([CH3:6])=[O:48])[C@@:43]3([C@@:41]2([CH3:9])[OH:53])[O:62][C@@:40]4([CH3:8])[CH2:18][O:55][C:39](=[O:52])[C:28]2=[C:30]1[N:44]=[CH:17][CH:13]=[CH:16]2 |
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