furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]methanone
PubChem CID: 56957738
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C16H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUSNPEIMAGBZAO-JOJQAHSJSA-N |
| Fcsp3 | 0.6875 |
| Logs | -0.766 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.418 |
| Compound Name | furan-2-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 390.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.33465123703703714 |
| Inchi | InChI=1S/C16H22O11/c17-6-4-25-16(14(23)9(6)18)26-5-8-10(19)12(21)13(22)15(27-8)11(20)7-2-1-3-24-7/h1-3,6,8-10,12-19,21-23H,4-5H2/t6-,8-,9+,10-,12+,13-,14-,15+,16+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C(=O)C3=CC=CO3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alchornea Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alchornea Trewioides (Plant) Rel Props:Source_db:cmaup_ingredients