(1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
PubChem CID: 155538292
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| Compound Synonyms | CHEMBL4476399 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,11R,12S,13R)-11,12-dihydroxy-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 | C19H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMEBKOWDDVDWPR-OLAOCLMESA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.966 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.851 |
| Compound Name | (1R,11R,12S,13R)-11,12-dihydroxy-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 | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.08199013333333308 |
| Inchi | InChI=1S/C19H20O5/c1-9-5-12(20)7-11-3-4-17-10(2)6-14(24-16(17)21)18(22)8-13(9)15(11)19(17,18)23/h5,7,10,14,22-23H,3-4,6,8H2,1-2H3/t10?,14-,17+,18+,19-/m1/s1 |
| Smiles | CC1C[C@@H]2[C@]3(CC4=C5[C@]3([C@]1(CCC5=CC(=O)C=C4C)C(=O)O2)O)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