(1S,11S,12S,13R)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-2,4,7,9-tetraene-6,15-dione
PubChem CID: 155566284
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| Compound Synonyms | CHEMBL4584143 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,11S,12S,13R)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-2,4,7,9-tetraene-6,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C19H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COPYYMNAMQESON-AYWUQJKHSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.072 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.961 |
| Compound Name | (1S,11S,12S,13R)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-2,4,7,9-tetraene-6,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3271245454545453 |
| Inchi | InChI=1S/C19H18O3/c1-9-5-12(20)7-11-3-4-19-10(2)6-15(22-18(19)21)14-8-13(9)16(11)17(14)19/h3-5,7,10,14-15,17H,6,8H2,1-2H3/t10?,14-,15-,17+,19-/m1/s1 |
| Smiles | CC1C[C@@H]2[C@H]3CC4=C5[C@H]3[C@]1(C=CC5=CC(=O)C=C4C)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