(4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one
PubChem CID: 5320050
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | TYEFCPJCPSRVMT-RCDSWLBTSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 15.0 |
| Heavy Atom Count | 54.0 |
| Compound Name | (4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.299 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 742.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -8.118760488888888 |
| Inchi | InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28?,31?,32+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@@H]2C(COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)C[C@H]5COC(=O)C5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC |
| Xlogp | 6.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H46O12 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients