[(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 46879025
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| Compound Synonyms | CHEMBL1075912 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C39H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXUNGRHXORFDRJ-XRSFSJJUSA-N |
| Fcsp3 | 0.2051282051282051 |
| Logs | -3.135 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.346 |
| Compound Name | [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 728.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.117652939622644 |
| Inchi | InChI=1S/C39H36O14/c1-22-36(48)37(52-33(46)16-8-23-2-10-26(40)11-3-23)38(53-34(47)17-9-24-4-12-27(41)13-5-24)39(51-22)50-21-31(45)35-30(44)18-29(43)19-32(35)49-20-25-6-14-28(42)15-7-25/h2-19,22,36-44,48H,20-21H2,1H3/b16-8-,17-9-/t22-,36-,37+,38+,39+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC(=O)C2=C(C=C(C=C2OCC3=CC=C(C=C3)O)O)O)OC(=O)/C=C\C4=CC=C(C=C4)O)OC(=O)/C=C\C5=CC=C(C=C5)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platanus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all