(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-[5-[[(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one
PubChem CID: 162976763
Connections displayed (default: 10).
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| Compound Synonyms | HY-162155, CS-0978863 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-[5-[[(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C42H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYMRYKOVQDOJFH-LPOKLPNDSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.273 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.664 |
| Compound Name | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-[5-[[(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-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 | -8.11876048888889 |
| Inchi | InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28+,29+,30- |
| 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)OC)OC)OC)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients