1-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]ethanone
PubChem CID: 11784824
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C20H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDQFXFHWSXNKKO-ZITSYKRSSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.929 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.6 |
| Compound Name | 1-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0396176545454556 |
| Inchi | InChI=1S/C20H28O13/c1-8(22)13-10(23)3-9(4-11(13)29-2)32-18-16(26)15(25)14(24)12(33-18)5-30-19-17(27)20(28,6-21)7-31-19/h3-4,12,14-19,21,23-28H,5-7H2,1-2H3/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Cambodianum (Plant) Rel Props:Source_db:cmaup_ingredients