methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
PubChem CID: 44575428
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| Compound Synonyms | CHEMBL480098 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C18H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLBNGMZCLWXWIT-PUCCSIKASA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -2.971 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.643 |
| Compound Name | methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 396.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.678943314285715 |
| Inchi | InChI=1S/C18H20O10/c1-26-17(25)8-5-10(12-7(13(8)21)3-2-4-9(12)20)27-18-16(24)15(23)14(22)11(6-19)28-18/h2-5,11,14-16,18-24H,6H2,1H3/t11-,14-,15+,16-,18-/m0/s1 |
| Smiles | COC(=O)C1=CC(=C2C(=C1O)C=CC=C2O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients