(1R,3R,11S,12S,13R)-3-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: 155537478
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| Compound Synonyms | CHEMBL4475184 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,11S,12S,13R)-3-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 | 0.2 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAIUUOPZPCJBHY-BNWZSFBASA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.562 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.302 |
| Compound Name | (1R,3R,11S,12S,13R)-3-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6410803913043479 |
| Inchi | InChI=1S/C19H20O4/c1-8-3-10(20)5-12-14(21)7-19-9(2)4-15(23-18(19)22)13-6-11(8)16(12)17(13)19/h3,5,9,13-15,17,21H,4,6-7H2,1-2H3/t9?,13-,14-,15-,17+,19-/m1/s1 |
| Smiles | CC1C[C@@H]2[C@H]3CC4=C5[C@H]3[C@]1(C[C@H](C5=CC(=O)C=C4C)O)C(=O)O2 |
| 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