| Properties | Image |
|---|
| MNX_ID | MNXM103486 |
 |
| reference | chebi:69609 |
| formula | C52H86O21 |
| global charge | 0 |
| mol weight | 1047.239 |
| InChIKey | ZBXWAYPGKZDHIB-UPJKVGRYSA-N |
| InChI | InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,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+/m0/s1 |
| SMILES | CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
MNX internals
| InChI (mnx) | InChI=1/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,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+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:47]1([CH3:2])[CH2:14][CH2:15][C@@:52]2([CH2:22][OH:55])[C@@H:24]([CH2:16]1)[C:23]1=[CH:8][CH2:9][C@@H:30]3[C@@:49]4([CH3:5])[CH2:12][CH2:11][C@H:32]([O:71][C@H:45]5[C@H:41]([O:73][C@H:44]6[C@H:40]([OH:65])[C@@H:37]([OH:62])[C@H:34]([OH:59])[C@@H:26]([CH2:18][OH:53])[O:68]6)[C@@H:36]([OH:61])[C@@H:28]([O:70][C@H:46]6[C@H:42]([O:72][C@H:43]7[C@H:39]([OH:64])[C@@H:33]([OH:58])[C@H:25]([OH:56])[CH2:20][O:66]7)[C@@H:38]([OH:63])[C@H:35]([OH:60])[C@@H:27]([CH2:19][OH:54])[O:69]6)[CH2:21][O:67]5)[C:48]([CH3:3])([CH3:4])[C@@H:29]4[CH2:10][CH2:13][C@@:50]3([CH3:6])[C@:51]1([CH3:7])[CH2:17][C@H:31]2[OH:57] |
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