[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID: 10579559
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL463197 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C32H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBEYXFRVWXXGPA-KHVJMIKNSA-N |
| Fcsp3 | 0.21875 |
| Logs | -4.131 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.359 |
| Compound Name | [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 606.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.442523272727274 |
| Inchi | InChI=1S/C32H30O12/c1-18(33)42-31-30(40)29(39)25(17-41-26(36)16-10-19-5-3-2-4-6-19)44-32(31)43-24-15-13-22(27(37)28(24)38)23(35)14-9-20-7-11-21(34)12-8-20/h2-16,25,29-32,34,37-40H,17H2,1H3/b14-9+,16-10+/t25-,29-,30+,31-,32-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)O)O)O)COC(=O)/C=C/C4=CC=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
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