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[(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (E)-2-methylbut-2-enoate

PubChem CID: 44559337

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Compound Synonyms CHEMBL453279, BDBM50433461
Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 667.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id n.a., P01103
Iupac Name [(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (E)-2-methylbut-2-enoate
Prediction Hob 1.0
Xlogp 2.5
Molecular Formula C20H28O6
Prediction Swissadme 1.0
Inchi Key WUMRXBPDXGXSJC-JYJHRMTHSA-N
Fcsp3 0.7
Logs -2.593
Rotatable Bond Count 3.0
Logd 1.686
Compound Name [(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (E)-2-methylbut-2-enoate
Prediction Hob Swissadme 1.0
Exact Mass 364.189
Formal Charge 0.0
Monoisotopic Mass 364.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 364.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -3.470215600000001
Inchi InChI=1S/C20H28O6/c1-6-9(2)18(23)26-14-8-12(21)16-10(3)7-13-15(11(4)19(24)25-13)17(22)20(14,16)5/h6,10,12-17,21-22H,4,7-8H2,1-3,5H3/b9-6+/t10-,12+,13-,14-,15-,16-,17+,20-/m1/s1
Smiles C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@H]2[C@@]1([C@H]([C@H]3[C@@H](C[C@H]2C)OC(=O)C3=C)O)C)O
Nring 3.0
Defined Bond Stereocenter Count 1.0