(1S,11S,12S,13R,16S,17R)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15,18-trione
PubChem CID: 137661146
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| Compound Synonyms | CHEMBL4098799 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,11S,12S,13R,16S,17R)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15,18-trione |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRDFPFUBLMGEOQ-PEWPNGIWSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.984 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.789 |
| Compound Name | (1S,11S,12S,13R,16S,17R)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15,18-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.23959093333333373 |
| Inchi | InChI=1S/C19H18O5/c1-7-5-10(20)6-9-3-4-19-8(2)15(21)17(24-18(19)23)13-14(19)12(9)11(7)16(13)22/h5-6,8,13-15,17,21H,3-4H2,1-2H3/t8-,13-,14-,15-,17-,19-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]2[C@@H]3[C@@H]4[C@]1(CCC5=CC(=O)C=C(C(=C45)C3=O)C)C(=O)O2)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