[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 11968892
Connections displayed (default: 10).
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| Topological Polar Surface Area | 349.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C39H50O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBUUVVOHRLHCES-CFDRIGLCSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.129 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.33 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 886.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.274 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 886.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9296230064516173 |
| Inchi | InChI=1S/C39H50O23/c1-53-20-10-17(4-7-19(20)43)5-9-27(45)59-36-31(49)24(14-41)61-39(36,16-42)62-38-34(52)35(60-37-33(51)32(50)29(47)23(13-40)57-37)30(48)25(58-38)15-56-26(44)8-6-18-11-21(54-2)28(46)22(12-18)55-3/h4-12,23-25,29-38,40-43,46-52H,13-16H2,1-3H3/b8-6+,9-5+/t23-,24-,25-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)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 | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients