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[(3S,3aR,4R,6R,6aS,7S,9R,9aS,9bS)-4,7-dihydroxy-3,6,9a-trimethyl-2-oxo-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[8,7-b]furan-9-yl] (E)-2-methylbut-2-enoate

PubChem CID: 162968302

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Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 628.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(3S,3aR,4R,6R,6aS,7S,9R,9aS,9bS)-4,7-dihydroxy-3,6,9a-trimethyl-2-oxo-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[8,7-b]furan-9-yl] (E)-2-methylbut-2-enoate
Prediction Hob 1.0
Xlogp 2.6
Molecular Formula C20H30O6
Prediction Swissadme 1.0
Inchi Key DZBPZSXKYAUVMI-HWHORKBXSA-N
Fcsp3 0.8
Logs -2.241
Rotatable Bond Count 3.0
Logd 2.177
Compound Name [(3S,3aR,4R,6R,6aS,7S,9R,9aS,9bS)-4,7-dihydroxy-3,6,9a-trimethyl-2-oxo-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[8,7-b]furan-9-yl] (E)-2-methylbut-2-enoate
Prediction Hob Swissadme 1.0
Exact Mass 366.204
Formal Charge 0.0
Monoisotopic Mass 366.204
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 366.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -3.552014800000001
Inchi InChI=1S/C20H30O6/c1-6-9(2)18(23)25-14-8-13(22)16-10(3)7-12(21)15-11(4)19(24)26-17(15)20(14,16)5/h6,10-17,21-22H,7-8H2,1-5H3/b9-6+/t10-,11+,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]3[C@H]([C@@H](C(=O)O3)C)[C@@H](C[C@H]2C)O)C)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

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