[2-Acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate
PubChem CID: 44559611
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| Compound Synonyms | CHEMBL508853 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C36H40O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCWUIIFHMXCXMG-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.659 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.108 |
| Compound Name | [2-Acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2-acetyloxy-3-methylbut-3-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 712.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.481663847058824 |
| Inchi | InChI=1S/C36H40O15/c1-15(2)28(46-19(6)39)14-27-33(48-21(8)41)26(35(50-23(10)43)30(18(5)38)36(27)51-24(11)44)13-25-31(45-12)16(3)32(47-20(7)40)29(17(4)37)34(25)49-22(9)42/h28H,1,13-14H2,2-12H3 |
| Smiles | CC1=C(C(=C(C(=C1OC(=O)C)C(=O)C)OC(=O)C)CC2=C(C(=C(C(=C2OC(=O)C)C(=O)C)OC(=O)C)CC(C(=C)C)OC(=O)C)OC(=O)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients