[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-1-benzofuran-2-carboxylate
PubChem CID: 10479356
Connections displayed (default: 10).
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-1-benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C23H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCXKPDGYHNQPJT-VZWAGXQNSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.781 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.763 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-1-benzofuran-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7597606363636373 |
| Inchi | InChI=1S/C23H24O10/c24-10-18-19(27)20(28)21(29)23(32-18)33-22(30)17-9-14-13(15(26)7-8-16(14)31-17)6-3-11-1-4-12(25)5-2-11/h1-2,4-5,7-9,18-21,23-29H,3,6,10H2/t18-,19-,20+,21-,23+/m1/s1 |
| Smiles | C1=CC(=CC=C1CCC2=C(C=CC3=C2C=C(O3)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scorzonera Humilis (Plant) Rel Props:Source_db:cmaup_ingredients