[2-Acetyl-4-[(3-acetyl-2,4-diacetyloxy-6-methoxy-5-methylphenyl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate
PubChem CID: 44575167
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| Compound Synonyms | CHEMBL474867 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyl-4-[(3-acetyl-2,4-diacetyloxy-6-methoxy-5-methylphenyl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C29H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVHQYMMCTRUWRO-UHFFFAOYSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -4.837 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.841 |
| Compound Name | [2-Acetyl-4-[(3-acetyl-2,4-diacetyloxy-6-methoxy-5-methylphenyl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.503175965853661 |
| Inchi | InChI=1S/C29H32O12/c1-12-24(36-9)20(28(40-18(7)34)22(14(3)30)26(12)38-16(5)32)11-21-25(37-10)13(2)27(39-17(6)33)23(15(4)31)29(21)41-19(8)35/h11H2,1-10H3 |
| Smiles | CC1=C(C(=C(C(=C1OC(=O)C)C(=O)C)OC(=O)C)CC2=C(C(=C(C(=C2OC)C)OC(=O)C)C(=O)C)OC(=O)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients