2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 100926557
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C32H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMQOLVQBURNDRH-OAGSKOTGSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.968 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.935 |
| Compound Name | 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 630.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.974619933333334 |
| Inchi | InChI=1S/C32H38O13/c1-2-22-23(15-26(36)41-13-11-18-3-7-20(34)8-4-18)24(30(40)42-14-12-19-5-9-21(35)10-6-19)17-43-31(22)45-32-29(39)28(38)27(37)25(16-33)44-32/h2-10,17,23,25,27-29,31-35,37-39H,11-16H2,1H3/b22-2+/t23-,25+,27+,28-,29+,31-,32-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC=C(C=C3)O)CC(=O)OCCC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients