4-[(2S,3R,4R,5R)-5-[4-[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol
PubChem CID: 73890954
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| Compound Synonyms | CHEMBL3105543, 4-[(2S,3R,4R,5R)-5-[4-[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(2S,3R,4R,5R)-5-[4-[(1R,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C30H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIBPGXUIRFWSNY-ZCZCRYHXSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.775 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.108 |
| Compound Name | 4-[(2S,3R,4R,5R)-5-[4-[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.967608315789475 |
| Inchi | InChI=1S/C30H36O8/c1-16-17(2)30(38-29(16)20-8-11-23(32)26(14-20)35-5)21-9-12-24(27(15-21)36-6)37-18(3)28(33)19-7-10-22(31)25(13-19)34-4/h7-18,28-33H,1-6H3/t16-,17-,18-,28+,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O[C@H](C)[C@@H](C4=CC(=C(C=C4)O)OC)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all