[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID: 10349810
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C35H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVPKUNMJXRVIMU-HRRQEPAUSA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -3.676 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.98 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.601076400000003 |
| Inchi | InChI=1S/C35H44O15/c1-44-25-11-18(5-7-23(25)38)9-21(15-36)22(16-37)10-19-12-27(46-3)33(28(13-19)47-4)50-35-32(42)31(41)30(40)29(49-35)17-48-34(43)20-6-8-24(39)26(14-20)45-2/h5-8,11-14,21-22,29-32,35-42H,9-10,15-17H2,1-4H3/t21-,22-,29+,30+,31-,32+,35-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O)OC)C[C@@H](CO)[C@@H](CC4=CC(=C(C=C4)O)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients