3-[(2R,3S)-2-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 127033420
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| Compound Synonyms | CHEMBL3785796 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(2R,3S)-2-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C41H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXCVWSBILJVFSH-XWRZMSEUSA-N |
| Fcsp3 | 0.3414634146341463 |
| Logs | -4.367 |
| Rotatable Bond Count | 19.0 |
| Logd | 3.011 |
| Compound Name | 3-[(2R,3S)-2-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 762.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.473300090909092 |
| Inchi | InChI=1S/C41H46O14/c1-48-31-16-23(8-11-29(31)44)9-13-37(46)53-14-6-7-24-15-27-28(21-42)39(55-40(27)33(17-24)50-3)26-19-34(51-4)41(35(20-26)52-5)54-36(22-43)38(47)25-10-12-30(45)32(18-25)49-2/h8-13,15-20,28,36,38-39,42-45,47H,6-7,14,21-22H2,1-5H3/b13-9+/t28-,36-,38-,39+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O[C@H](CO)[C@@H](C4=CC(=C(C=C4)O)OC)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients