(3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID: 155531872
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| Compound Synonyms | CHEMBL4467052 |
|---|---|
| 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)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C41H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSXAISWFAPYLSD-QUAHOIDUSA-N |
| Fcsp3 | 0.3658536585365853 |
| Logs | -4.831 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.797 |
| Compound Name | (3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-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/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(46)29(27)13-25-15-31(39(44)37(19-25)51-5)30-14-24(18-36(50-4)38(30)43)12-28-26(20-52-40(28)45)10-22-6-8-32(42)34(16-22)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]5[C@H](COC5=O)CC6=CC(=C(C=C6)O)OC)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients