[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 162924990
Connections displayed (default: 10).
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| Topological Polar Surface Area | 313.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C35H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDUMKOUWARULGH-JWIWIHJTSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.055 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.416 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 786.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5031991454545466 |
| Inchi | InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)39)4-7-24(42)53-30-23(13-37)52-35(49-9-8-16-2-5-17(38)19(40)10-16)32(55-33-28(46)25(43)20(41)14-50-33)31(30)54-34-29(47)27(45)26(44)22(12-36)51-34/h2-7,10-11,20,22-23,25-41,43-47H,8-9,12-14H2,1H3/t20-,22-,23-,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@H]([C@@H]([C@@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)CO)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