[(3R,5S)-5-acetyloxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate
PubChem CID: 163045339
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,5S)-5-acetyloxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C26H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMROZLOCVPCLGP-RTWAWAEBSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.587 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.002 |
| Compound Name | [(3R,5S)-5-acetyloxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.873018085714287 |
| Inchi | InChI=1S/C26H34O9/c1-16(27)34-20(9-6-18-8-11-22(29)23(12-18)31-3)15-21(35-17(2)28)10-7-19-13-24(32-4)26(30)25(14-19)33-5/h8,11-14,20-21,29-30H,6-7,9-10,15H2,1-5H3/t20-,21+/m1/s1 |
| Smiles | CC(=O)O[C@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C(=C2)OC)O)OC)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients