[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]oxan-3-yl] benzoate
PubChem CID: 162905856
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]oxan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C27H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCKCYCDBDYUIGM-OSEMDHOGSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.712 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.638 |
| Compound Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]oxan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.755146210526317 |
| Inchi | InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27+/m0/s1 |
| Smiles | C1CC(=O)[C@](C=C1)(C(=O)OCC2=CC=CC=C2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients