2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 11972455
Connections displayed (default: 10).
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| Topological Polar Surface Area | 301.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C38H48O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANOWPAROOPYHTP-SUNAXECMSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -1.076 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.13 |
| Compound Name | 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,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 | 808.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 808.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.314944073684213 |
| Inchi | InChI=1S/C38H48O19/c1-2-21-22(14-28(43)54-20-6-3-18(4-7-20)9-12-52-37-33(48)31(46)29(44)26(15-39)55-37)23(35(50)51-11-10-19-5-8-24(41)25(42)13-19)17-53-36(21)57-38-34(49)32(47)30(45)27(16-40)56-38/h2-8,13,17,22,26-27,29-34,36-42,44-49H,9-12,14-16H2,1H3/b21-2+/t22-,26+,27+,29+,30+,31-,32-,33+,34+,36-,37+,38-/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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients