Cycloheterphyllin Peracetate
PubChem CID: 44566810
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| Compound Synonyms | cycloheterphyllin peracetate, (7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl) acetate, [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate, CHEMBL504407 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C36H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPLGPCNCLXWQHN-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.638 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.488 |
| Compound Name | Cycloheterphyllin Peracetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 628.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.363870104347828 |
| Inchi | InChI=1S/C36H36O10/c1-17(2)10-11-22-32-23(12-13-36(8,9)46-32)33(43-21(7)39)30-31(40)29-28(14-18(3)4)44-25-16-27(42-20(6)38)26(41-19(5)37)15-24(25)35(29)45-34(22)30/h10,12-16,28H,11H2,1-9H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC(=O)C)C(=O)C4=C(O2)C5=CC(=C(C=C5OC4C=C(C)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients