(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID: 102004651
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| Compound Synonyms | Grossamide K |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C28H29NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICUAPJINGJGHPQ-DLIFVUFWSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.846 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.078 |
| Compound Name | (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.194 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 491.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.070148000000001 |
| Inchi | InChI=1S/C28H29NO7/c1-34-24-15-19(6-9-23(24)32)27-22(16-30)21-13-18(14-25(35-2)28(21)36-27)5-10-26(33)29-12-11-17-3-7-20(31)8-4-17/h3-10,13-15,22,27,30-32H,11-12,16H2,1-2H3,(H,29,33)/b10-5+/t22-,27-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)NCCC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Source_db:cmaup_ingredients