| Properties | Image |
|---|
| MNX_ID | MNXM103574 |
 |
| reference | chebi:69375 |
| formula | C53H86O22 |
| global charge | 0 |
| mol weight | 1075.249 |
| InChIKey | UEHILKCNLIKLEV-LXABABOZSA-N |
| InChI | InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@H:23]1[C@H:32]([OH:57])[C@@H:35]([OH:60])[C@@H:39]([OH:64])[C@H:45]([O:74][C@@H:42]2[C@@H:27]([CH2:19][OH:54])[O:71][C@@H:43]([O:69][CH2:21][C@@H:28]3[C@@H:34]([OH:59])[C@H:36]([OH:61])[C@@H:40]([OH:65])[C@H:46]([O:75][C:47]([C@:53]45[CH2:16][CH2:14][C:48]([CH3:2])([CH3:3])[CH2:18][C@H:25]4[C:24]4=[CH:8][CH2:9][C@@H:30]6[C@@:49]7([CH3:4])[CH2:12][CH2:11][C@H:31]([O:73][C@H:44]8[C@H:38]([OH:63])[C@@H:33]([OH:58])[C@@H:26]([OH:56])[CH2:20][O:68]8)[C@@:50]([CH3:5])([CH2:22][OH:55])[C@@H:29]7[CH2:10][CH2:13][C@@:52]6([CH3:7])[C@:51]4([CH3:6])[CH2:15][CH2:17]5)=[O:67])[O:72]3)[C@H:41]([OH:66])[C@H:37]2[OH:62])[O:70]1 |
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