Fukanedone D
PubChem CID: 11200812
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| Compound Synonyms | FUKANEDONE D, (3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-((4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl)-4,5-dimethyloxolan-2-one, (3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-4,5-dimethyloxolan-2-one, CHEMBL519597 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-4,5-dimethyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C24H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFAXVXGIEWFHQV-RODQJHSISA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.611 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.22 |
| Compound Name | Fukanedone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5263876 |
| Inchi | InChI=1S/C24H30O6/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21(23(29)30-24)22(28)19-9-8-17(25)13-20(19)27/h8-9,11-13,16,21,25,27H,6-7,10H2,1-5H3/b15-12-/t16-,21+,24-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)O[C@]1(C)CCC/C(=C\C(=O)C=C(C)C)/C)C(=O)C2=C(C=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all