(1R,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
PubChem CID: 155521827
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| Compound Synonyms | CHEMBL4451380 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,11R,12R,13R)-11-hydroxy-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 | 0.3 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYWLIDSGDVLTEF-FISDYFBUSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.12 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.615 |
| Compound Name | (1R,11R,12R,13R)-11-hydroxy-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 | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.659980391304348 |
| Inchi | InChI=1S/C19H20O4/c1-9-5-12(20)7-11-3-4-18-10(2)6-15(23-17(18)21)14-8-13(9)16(11)19(14,18)22/h5,7,10,14-15,22H,3-4,6,8H2,1-2H3/t10?,14-,15-,18+,19-/m1/s1 |
| Smiles | CC1C[C@@H]2[C@H]3CC4=C5[C@]3([C@]1(CCC5=CC(=O)C=C4C)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