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

PubChem CID: 162984109

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Topological Polar Surface Area 119.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 860.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(3aR,4R,5S,5aS,6S,8R,8aR,9R,9aS)-4,9-dihydroxy-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 3.4
Molecular Formula C25H36O8
Prediction Swissadme 1.0
Inchi Key IQWHMZWVTALWMV-PMZTZJADSA-N
Fcsp3 0.72
Logs -3.713
Rotatable Bond Count 7.0
Logd 2.338
Compound Name [(3aR,4R,5S,5aS,6S,8R,8aR,9R,9aS)-4,9-dihydroxy-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 464.241
Formal Charge 0.0
Monoisotopic Mass 464.241
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 464.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -4.368741000000002
Inchi InChI=1S/C25H36O8/c1-8-12(4)23(29)31-15-10-16(32-17(26)9-11(2)3)25(7)19(15)14(6)20(27)21-18(22(25)28)13(5)24(30)33-21/h8,11,14-16,18-22,27-28H,5,9-10H2,1-4,6-7H3/b12-8-/t14-,15-,16+,18+,19+,20+,21+,22+,25+/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@@H]([C@H]([C@H]3[C@H]([C@H]2O)C(=C)C(=O)O3)O)C)C)OC(=O)CC(C)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

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