(4S)-5,8-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID: 21577030
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S)-5,8-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C16H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSTQVJRVPQBMRF-DEMYRBAOSA-N |
| Fcsp3 | 0.5625 |
| Logs | -1.428 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.572 |
| Compound Name | (4S)-5,8-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 356.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4996274 |
| Inchi | InChI=1S/C16H20O9/c17-5-10-13(21)14(22)15(23)16(25-10)24-9-4-3-7(19)11-6(18)1-2-8(20)12(9)11/h1-2,9-10,13-18,20-23H,3-5H2/t9-,10+,13+,14-,15+,16+/m0/s1 |
| Smiles | C1CC(=O)C2=C(C=CC(=C2[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients