| Properties | Image |
|---|
| MNX_ID | MNXM103908 |
 |
| reference | chebi:69604 |
| formula | C52H84O21 |
| global charge | 0 |
| mol weight | 1045.223 |
| InChIKey | LXYNMISGVPYMHU-LGZUVIOGSA-N |
| InChI | InChI=1S/C52H84O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-29,31-45,53-55,57-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1 |
| SMILES | CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 |
MNX internals
| InChI (mnx) | InChI=1/C52H84O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-29,31-45,53-55,57-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:46]1([CH3:2])[CH2:14][CH2:15][C@:51]23[CH2:22][O:67][C@@:52]4([CH2:13][CH2:9][C@@H:28]5[C@@:48]6([CH3:5])[CH2:11][CH2:10][C@H:31]([O:71][C@H:44]7[C@H:40]([O:73][C@H:43]8[C@H:39]([OH:64])[C@@H:36]([OH:61])[C@H:33]([OH:58])[C@@H:24]([CH2:18][OH:53])[O:68]8)[C@@H:35]([OH:60])[C@@H:26]([O:70][C@H:45]8[C@H:41]([O:72][C@H:42]9[C@H:38]([OH:63])[C@@H:32]([OH:57])[C@H:23]([OH:55])[CH2:20][O:65]9)[C@@H:37]([OH:62])[C@H:34]([OH:59])[C@@H:25]([CH2:19][OH:54])[O:69]8)[CH2:21][O:66]7)[C:47]([CH3:3])([CH3:4])[C@@H:27]6[CH2:8][CH2:12][C@@:49]5([CH3:6])[C@:50]4([CH3:7])[CH2:17][C:30]2=[O:56])[C@@H:29]3[CH2:16]1 |
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