[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 163057860
Connections displayed (default: 10).
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| Topological Polar Surface Area | 323.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C37H50O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJTWSKCJCLFTAS-KSRKXBKDSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -2.268 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.39 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 830.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 830.284 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 830.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.799776648275867 |
| Inchi | InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)42)9-10-52-37-34(58-36-31(49)29(47)27(45)23(14-39)54-36)33(57-35-30(48)28(46)26(44)22(13-38)53-35)32(24(15-40)55-37)56-25(43)8-5-16-3-6-18(41)21(12-16)51-2/h3-8,11-12,22-24,26-42,44-49H,9-10,13-15H2,1-2H3/t22-,23-,24-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients