| Properties | Image |
|---|
| MNX_ID | MNXM727149 |
 |
| reference | metacycM:CPD-10539 |
| formula | C35H54O13 |
| global charge | 0 |
| mol weight | 682.804 |
| InChIKey | OQZGLOBKVNEEPK-HWFOAHAPSA-N |
| InChI | InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30+,31-,32+,33+,34-,35+/m1/s1 |
| SMILES | C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30+,31-,32+,33+,34-,35+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:16]1[C@H:30]([O:48][C@H:32]2[C@H:28]([OH:41])[C@@H:26]([OH:39])[C@H:25]([OH:38])[C@@H:23]([CH2:14][OH:36])[O:47]2)[C@H:27]([OH:40])[C@@H:29]([OH:42])[C@@H:31]([O:46][C@H:19]2[CH2:6][CH2:9][C@@:33]3([CH3:2])[C@H:18]([CH2:4][CH2:5][C@@H:22]4[C@@H:21]3[CH2:7][CH2:10][C@:34]3([CH3:3])[C@@H:20]([C:17]5=[CH:12][C:24](=[O:37])[O:44][CH2:15]5)[CH2:8][CH2:11][C@:35]43[OH:43])[CH2:13]2)[O:45]1 |
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