(1R,11R,12R,13R)-11-methoxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
PubChem CID: 155534125
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| Compound Synonyms | CHEMBL4470107 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,11R,12R,13R)-11-methoxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRNZPPREKVOZOE-BVWZTOKYSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.343 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.899 |
| Compound Name | (1R,11R,12R,13R)-11-methoxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0117637333333334 |
| Inchi | InChI=1S/C20H22O4/c1-10-6-13(21)8-12-4-5-19-11(2)7-16(24-18(19)22)15-9-14(10)17(12)20(15,19)23-3/h6,8,11,15-16H,4-5,7,9H2,1-3H3/t11?,15-,16-,19+,20-/m1/s1 |
| Smiles | CC1C[C@@H]2[C@H]3CC4=C5[C@]3([C@]1(CCC5=CC(=O)C=C4C)C(=O)O2)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients