| Properties | Image |
|---|
| MNX_ID | MNXM103906 |
 |
| reference | chebi:69602 |
| formula | C49H80O20 |
| global charge | 0 |
| mol weight | 989.159 |
| InChIKey | WJBKGNOXYGTIHU-FTWMTZRVSA-N |
| InChI | InChI=1S/C49H80O20/c1-21(52)64-20-49-23(15-44(2,3)39(61)40(49)62)22-9-10-28-46(6)13-12-30(45(4,5)27(46)11-14-47(28,7)48(22,8)16-29(49)53)68-43-38(69-42-37(60)35(58)32(55)25(18-51)66-42)33(56)26(19-63-43)67-41-36(59)34(57)31(54)24(17-50)65-41/h9,23-43,50-51,53-62H,10-20H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,46-,47+,48+,49-/m0/s1 |
| SMILES | CC(=O)OC[C@@]12[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](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]1CC(C)(C)[C@@H](O)[C@@H]2O |
MNX internals
| InChI (mnx) | InChI=1/C49H80O20/c1-21(52)64-20-49-23(15-44(2,3)39(61)40(49)62)22-9-10-28-46(6)13-12-30(45(4,5)27(46)11-14-47(28,7)48(22,8)16-29(49)53)68-43-38(69-42-37(60)35(58)32(55)25(18-51)66-42)33(56)26(19-63-43)67-41-36(59)34(57)31(54)24(17-50)65-41/h9,23-43,50-51,53-62H,10-20H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,46-,47+,48+,49-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:21](=[O:52])[O:64][CH2:20][C@@:49]12[C@@H:23]([CH2:15][C:44]([CH3:2])([CH3:3])[C@@H:39]([OH:61])[C@@H:40]1[OH:62])[C:22]1=[CH:9][CH2:10][C@@H:28]3[C@@:46]4([CH3:6])[CH2:13][CH2:12][C@H:30]([O:68][C@H:43]5[C@H:38]([O:69][C@H:42]6[C@H:37]([OH:60])[C@@H:35]([OH:58])[C@H:32]([OH:55])[C@@H:25]([CH2:18][OH:51])[O:66]6)[C@@H:33]([OH:56])[C@@H:26]([O:67][C@H:41]6[C@H:36]([OH:59])[C@@H:34]([OH:57])[C@H:31]([OH:54])[C@@H:24]([CH2:17][OH:50])[O:65]6)[CH2:19][O:63]5)[C:45]([CH3:4])([CH3:5])[C@@H:27]4[CH2:11][CH2:14][C@@:47]3([CH3:7])[C@:48]1([CH3:8])[CH2:16][C@H:29]2[OH:53] |
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