[4-Acetyl-5-acetyloxy-2-[(3-acetyl-2,4,6-triacetyloxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenyl] acetate
PubChem CID: 44559612
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| Compound Synonyms | CHEMBL505241 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-acetyl-5-acetyloxy-2-[(3-acetyl-2,4,6-triacetyloxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSUDLROVTJBCES-UHFFFAOYSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -3.43 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.846 |
| Compound Name | [4-Acetyl-5-acetyloxy-2-[(3-acetyl-2,4,6-triacetyloxy-5-methylphenyl)methyl]-3-methoxy-6-methylphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 600.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.462164227906978 |
| Inchi | InChI=1S/C30H32O13/c1-12-25(39-16(5)33)21(29(38-10)23(14(3)31)27(12)41-18(7)35)11-22-26(40-17(6)34)13(2)28(42-19(8)36)24(15(4)32)30(22)43-20(9)37/h11H2,1-10H3 |
| Smiles | CC1=C(C(=C(C(=C1OC(=O)C)C(=O)C)OC)CC2=C(C(=C(C(=C2OC(=O)C)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