[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-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-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 163013370
Connections displayed (default: 10).
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| Topological Polar Surface Area | 324.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-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-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C34H44O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGFDCNLHAISICV-OJAXUCRSSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -1.756 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.415 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-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-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 772.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.27732164444445 |
| Inchi | InChI=1S/C34H44O20/c35-11-21-25(43)27(45)29(47)33(51-21)53-30-26(44)22(13-49-23(41)6-3-14-1-4-16(36)18(38)9-14)52-34(48-8-7-15-2-5-17(37)19(39)10-15)31(30)54-32-28(46)24(42)20(40)12-50-32/h1-6,9-10,20-22,24-40,42-47H,7-8,11-13H2/t20-,21-,22-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34-/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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