3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]propanoic acid
PubChem CID: 11762905
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEAUIMYFGPAHKG-WMPHAITBSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.65 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.359 |
| Compound Name | 3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9195186666666677 |
| Inchi | InChI=1S/C24H26O12/c25-14-5-1-12(9-15(14)26)4-8-20(30)34-11-18-21(31)22(32)23(33)24(36-18)35-17-6-2-13(10-16(17)27)3-7-19(28)29/h1-2,4-6,8-10,18,21-27,31-33H,3,7,11H2,(H,28,29)/b8-4+/t18-,21-,22+,23-,24-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCC(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Dracunculifolia (Plant) Rel Props:Source_db:cmaup_ingredients