(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]methyl]oxolan-2-one
PubChem CID: 155530348
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| Compound Synonyms | CHEMBL4464292 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| 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-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C42H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOLNWRRGOUKZMJ-SYQUUIDJSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.633 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.048 |
| Compound Name | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 742.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.216560488888891 |
| Inchi | InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)48-3)13-28-22-52-41(44)30(28)15-26-9-12-34(37(19-26)50-5)54-39-21-27(20-38(51-6)40(39)43)16-31-29(23-53-42(31)45)14-25-8-11-33(47-2)36(18-25)49-4/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3/t28-,29-,30+,31+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)OC4=CC(=CC(=C4O)OC)C[C@@H]5[C@H](COC5=O)CC6=CC(=C(C=C6)OC)OC)OC)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