[(2R,3S,4R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 6325726
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 293.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3S,4R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C29H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRWSOGKUAIUWGQ-YZJLBNPNSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -1.612 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.754 |
| Compound Name | [(2R,3S,4R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 694.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6646432000000024 |
| Inchi | InChI=1S/C29H42O19/c1-41-14-5-12(6-15(42-2)21(14)35)3-4-19(34)43-10-18-26(46-28-25(39)24(38)22(36)16(8-30)45-28)13(33)7-20(44-18)48-29(11-32)27(40)23(37)17(9-31)47-29/h3-6,13,16-18,20,22-28,30-33,35-40H,7-11H2,1-2H3/b4-3+/t13-,16-,17-,18-,20+,22-,23-,24+,25-,26+,27+,28+,29+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H](C[C@@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients