[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
PubChem CID: 21579205
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C26H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCOVWEGCAWXZCE-RMOHBAFUSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.9 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.938 |
| Compound Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.394673600000003 |
| Inchi | InChI=1S/C26H32O14/c1-34-16-8-7-15(9-17(16)35-2)39-24-21(30)20(29)19(28)18(40-24)10-36-25-22(31)26(33,12-38-25)11-37-23(32)13-3-5-14(27)6-4-13/h3-9,18-22,24-25,27-31,33H,10-12H2,1-2H3/t18-,19-,20+,21-,22+,24-,25-,26-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients