(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]oxolan-2-one
PubChem CID: 155536596
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4473882 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C41H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWOWIVFDQIIGNT-QUAHOIDUSA-N |
| Fcsp3 | 0.3658536585365853 |
| Logs | -3.178 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.445 |
| Compound Name | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 728.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.896098539622644 |
| Inchi | InChI=1S/C41H44O12/c1-47-33-9-7-22(17-35(33)49-3)10-26-20-52-41(46)29(26)13-25-15-31(39(44)37(19-25)51-5)30-14-24(18-36(50-4)38(30)43)11-27-21-53-40(45)28(27)12-23-6-8-32(42)34(16-23)48-2/h6-9,14-19,26-29,42-44H,10-13,20-21H2,1-5H3/t26-,27-,28+,29+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)O)C4=C(C(=CC(=C4)C[C@H]5COC(=O)[C@@H]5CC6=CC(=C(C=C6)O)OC)OC)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients