[2-Acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(3-methylbut-2-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate
PubChem CID: 44593366
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| Compound Synonyms | CHEMBL502063 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| 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-(3-methylbut-2-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C34H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXPMESTZQTZMJF-UHFFFAOYSA-N |
| Fcsp3 | 0.3823529411764705 |
| Logs | -3.002 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.159 |
| Compound Name | [2-Acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(3-methylbut-2-enyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.630759170212768 |
| Inchi | InChI=1S/C34H38O13/c1-15(2)12-13-24-31(44-20(7)38)26(34(47-23(10)41)28(18(5)36)32(24)45-21(8)39)14-25-29(42-11)16(3)30(43-19(6)37)27(17(4)35)33(25)46-22(9)40/h12H,13-14H2,1-11H3 |
| Smiles | CC1=C(C(=C(C(=C1OC(=O)C)C(=O)C)OC(=O)C)CC2=C(C(=C(C(=C2OC(=O)C)CC=C(C)C)OC(=O)C)C(=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