[2-Acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate
PubChem CID: 44559613
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| Compound Synonyms | CHEMBL510381 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C38H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWQFDEKCAYHPEZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.742 |
| Rotatable Bond Count | 22.0 |
| Logd | 1.364 |
| Compound Name | [2-Acetyl-3-acetyloxy-5-methoxy-6-methyl-4-[[2,4,6-triacetyloxy-3-(2-acetyloxy-3-methylbut-3-enyl)-5-butanoylphenyl]methyl]phenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.039928169811321 |
| Inchi | InChI=1S/C38H44O15/c1-13-14-29(46)32-37(52-24(10)44)27(35(50-22(8)42)28(38(32)53-25(11)45)16-30(17(2)3)48-20(6)40)15-26-33(47-12)18(4)34(49-21(7)41)31(19(5)39)36(26)51-23(9)43/h30H,2,13-16H2,1,3-12H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1OC(=O)C)CC(C(=C)C)OC(=O)C)OC(=O)C)CC2=C(C(=C(C(=C2OC)C)OC(=O)C)C(=O)C)OC(=O)C)OC(=O)C |
| 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