(1R,4R,8S,11S,12S,13R)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione
PubChem CID: 155563325
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| Compound Synonyms | CHEMBL4573629 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,8S,11S,12S,13R)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTJTWIFDAJLFCP-BWSXAGCGSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -2.52 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.964 |
| Compound Name | (1R,4R,8S,11S,12S,13R)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5073622 |
| Inchi | InChI=1S/C19H22O4/c1-8-5-11(20)7-10-3-4-19-9(2)6-12(23-18(19)22)15-16(19)14(10)13(8)17(15)21/h8-10,12,15-16H,3-7H2,1-2H3/t8-,9?,10+,12+,15+,16+,19+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C[C@H]2CC[C@]34[C@@H]5C2=C1C(=O)[C@@H]5[C@@H](CC3C)OC4=O |
| 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