[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID: 10627770
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| 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 2,6-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C28H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWHWZZKHHKKLBO-ABSLVDNQSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -2.105 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.405 |
| Compound Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 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 | 628.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 628.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4477141818181836 |
| Inchi | InChI=1S/C28H36O16/c1-38-14-7-8-15(42-28-24(36)22(34)20(32)17(10-30)44-28)25(39-2)18(14)26(37)40-11-12-5-3-4-6-13(12)41-27-23(35)21(33)19(31)16(9-29)43-27/h3-8,16-17,19-24,27-36H,9-11H2,1-2H3/t16-,17-,19-,20-,21+,22+,23-,24-,27-,28-/m1/s1 |
| Smiles | COC1=C(C(=C(C=C1)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 Solidago Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients