[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 163022899
Connections displayed (default: 10).
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| Topological Polar Surface Area | 393.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | -3.8 |
| Molecular Formula | C41H56O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDGHLDFEVNYLLG-WLBZICCJSA-N |
| Fcsp3 | 0.6341463414634146 |
| Logs | -1.806 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.775 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | 948.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.311 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 948.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2755642545454577 |
| Inchi | InChI=1S/C41H56O25/c1-57-22-11-16(3-6-19(22)45)4-7-26(48)64-35-25(15-60-38-33(55)30(52)28(50)23(12-42)61-38)63-41(58-9-8-17-2-5-18(44)20(46)10-17)37(66-39-32(54)27(49)21(47)14-59-39)36(35)65-40-34(56)31(53)29(51)24(13-43)62-40/h2-7,10-11,21,23-25,27-47,49-56H,8-9,12-15H2,1H3/t21-,23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41-/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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| 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