[2-Acetyl-3-acetyloxy-4-[[5,7-diacetyloxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-5-methoxy-6-methylphenyl] acetate
PubChem CID: 44559786
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| Compound Synonyms | CHEMBL511106 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyl-3-acetyloxy-4-[[5,7-diacetyloxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C34H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXJZMLANCQYSHZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.035 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.686 |
| Compound Name | [2-Acetyl-3-acetyloxy-4-[[5,7-diacetyloxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 638.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9163726782608705 |
| Inchi | InChI=1S/C34H38O12/c1-15(2)27(40)26-32(45-21(8)39)24(30(43-19(6)37)22-12-13-34(9,10)46-33(22)26)14-23-28(41-11)16(3)29(42-18(5)36)25(17(4)35)31(23)44-20(7)38/h12-13,15H,14H2,1-11H3 |
| Smiles | CC1=C(C(=C(C(=C1OC(=O)C)C(=O)C)OC(=O)C)CC2=C(C3=C(C(=C2OC(=O)C)C(=O)C(C)C)OC(C=C3)(C)C)OC(=O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients