[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-octanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
PubChem CID: 118716655
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3342762 |
|---|---|
| Topological Polar Surface Area | 333.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-octanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C64H112O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEMWDSYXQWEUBC-OVRXSPRISA-N |
| Fcsp3 | 0.953125 |
| Logs | -4.919 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.767 |
| Compound Name | [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-octanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1264.75 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1264.75 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1265.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.351071200000002 |
| Inchi | InChI=1S/C64H112O24/c1-9-12-15-17-19-24-30-35-44(67)84-59-58(88-60-50(73)47(70)45(68)36(4)76-60)55(85-61-51(74)49(72)53(38(6)78-61)82-42(65)33-28-22-16-13-10-2)40(8)80-64(59)86-54-39(7)79-62-52(75)56(54)83-43(66)34-29-25-21-18-20-23-27-32-41(31-26-14-11-3)81-63-57(87-62)48(71)46(69)37(5)77-63/h36-41,45-64,68-75H,9-35H2,1-8H3/t36-,37+,38-,39-,40-,41-,45-,46-,47+,48-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-/m0/s1 |
| Smiles | CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)CCCCCCC)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all