(2R,3R,4S,5S,6R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10438279
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| Compound Synonyms | CHEMBL1087036 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C28H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTSJYDFFIUXMJK-MICJZVNGSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.918 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.224 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3052983658536603 |
| Inchi | InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)31)5-16(11-29)17(6-15-9-20(38-3)24(32)21(10-15)39-4)13-40-28-27(35)26(34)25(33)22(12-30)41-28/h7-10,16-17,22,25-35H,5-6,11-13H2,1-4H3/t16-,17-,22-,25-,26+,27-,28-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@H](CO)[C@H](CC2=CC(=C(C(=C2)OC)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all