[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
PubChem CID: 11156927
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C25H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIMAHNFFARKNJF-KXQNOTADSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.335 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.15 |
| Compound Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.109796610526318 |
| Inchi | InChI=1S/C25H30O13/c26-9-13-1-7-16(8-2-13)36-23-20(19(30)18(29)17(10-27)37-23)38-24-21(31)25(33,12-35-24)11-34-22(32)14-3-5-15(28)6-4-14/h1-8,17-21,23-24,26-31,33H,9-12H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Moschata (Plant) Rel Props:Source_db:cmaup_ingredients