[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 163070788
Connections displayed (default: 10).
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| 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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C34H44O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZUURLOSYMEMET-DSQQMEGBSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -2.229 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.267 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.248 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 756.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5622305698113244 |
| Inchi | InChI=1S/C34H44O19/c1-14-24(42)26(44)28(46)33(49-14)52-30-29(51-23(41)7-4-15-2-5-17(36)19(38)10-15)22(12-35)50-34(47-9-8-16-3-6-18(37)20(39)11-16)31(30)53-32-27(45)25(43)21(40)13-48-32/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)C=CC5=CC(=C(C=C5)O)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