2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 11968906
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-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 | 0.7 |
| Molecular Formula | C32H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZOIPLSQUKJAQG-WATMQYHQSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.202 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.347 |
| Compound Name | 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-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 | 646.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 646.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5529238782608705 |
| Inchi | InChI=1S/C32H38O14/c1-2-20-21(14-26(37)44-19-6-3-17(4-7-19)9-11-33)22(30(41)42-12-10-18-5-8-23(35)24(36)13-18)16-43-31(20)46-32-29(40)28(39)27(38)25(15-34)45-32/h2-8,13,16,21,25,27-29,31-36,38-40H,9-12,14-15H2,1H3/b20-2+/t21-,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)O)CC(=O)OC4=CC=C(C=C4)CCO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients