(1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione
PubChem CID: 155535652
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| Compound Synonyms | CHEMBL4472362 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,8S,11R,12R,13R)-11-hydroxy-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 | 0.1 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPFIHVCLKMGIPY-NNKNDIHESA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -2.86 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.722 |
| Compound Name | (1R,4R,8S,11R,12R,13R)-11-hydroxy-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 | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9261560000000004 |
| Inchi | InChI=1S/C19H22O5/c1-8-5-11(20)7-10-3-4-18-9(2)6-12(24-17(18)22)15-16(21)13(8)14(10)19(15,18)23/h8-10,12,15,23H,3-7H2,1-2H3/t8-,9?,10+,12+,15-,18-,19-/m0/s1 |
| Smiles | C[C@H]1CC(=O)C[C@H]2CC[C@@]34C(C[C@H]([C@@H]5[C@]3(C2=C1C5=O)O)OC4=O)C |
| 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