[(2R,3S,4S,5R,6R)-6-[(E)-3-cyano-4-hydroxybut-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate
PubChem CID: 102448007
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 190.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(E)-3-cyano-4-hydroxybut-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C17H27NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKHARYNDGAQLCW-NTBJTJHESA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -1.069 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.052 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(E)-3-cyano-4-hydroxybut-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 405.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 0.22801999999999978 |
| Inchi | InChI=1S/C17H27NO10/c1-3-17(25,9(2)20)16(24)27-8-11-12(21)13(22)14(23)15(28-11)26-5-4-10(6-18)7-19/h4,9,11-15,19-23,25H,3,5,7-8H2,1-2H3/b10-4+/t9-,11-,12-,13+,14-,15-,17+/m1/s1 |
| Smiles | CC[C@]([C@@H](C)O)(C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC/C=C(/CO)\C#N)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients