Nonioside E
PubChem CID: 44423082
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nonioside E, UNII-L67M4KTI1K, L67M4KTI1K, 942619-35-4, 2,6-di-O-(beta-D-glucopyranosyl)-1-O-hexanoyl-beta-D-glucopyranose, 2,6-DI-O-(.BETA.-D-GLUCOPYRANOSYL)-1-O-HEXANOYL-.BETA.-D-GLUCOPYRANOSE, CHEMBL227901, Q27282765 |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C24H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPIWSFYBNFDJMU-NGSWZWPMSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -1.184 |
| Rotatable Bond Count | 13.0 |
| Logd | -1.604 |
| Compound Name | Nonioside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 602.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.29881460000000226 |
| Inchi | InChI=1S/C24H42O17/c1-2-3-4-5-12(27)40-24-21(41-23-20(35)17(32)14(29)10(7-26)38-23)18(33)15(30)11(39-24)8-36-22-19(34)16(31)13(28)9(6-25)37-22/h9-11,13-26,28-35H,2-8H2,1H3/t9-,10-,11-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23+,24+/m1/s1 |
| Smiles | CCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all