[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-2,6-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID: 10746751
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-2,6-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C28H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIIDEYHXBGMTRL-BJWPXCCUSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -1.644 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.448 |
| Compound Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-2,6-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 644.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3219231333333368 |
| Inchi | InChI=1S/C28H36O17/c1-39-14-7-12(31)24(45-28-23(37)21(35)19(33)16(9-30)44-28)25(40-2)17(14)26(38)41-10-11-5-3-4-6-13(11)42-27-22(36)20(34)18(32)15(8-29)43-27/h3-7,15-16,18-23,27-37H,8-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,27-,28+/m1/s1 |
| Smiles | COC1=C(C(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)OCC3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients