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(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

PubChem CID: 162875172

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Topological Polar Surface Area 143.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 723.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
Nih Violation False
Prediction Hob 0.0
Xlogp -0.7
Is Pains False
Molecular Formula C21H30O9
Prediction Swissadme 0.0
Inchi Key HGFWSEPBYRBDOL-MMEFBCANSA-N
Fcsp3 0.8095238095238095
Rotatable Bond Count 3.0
Compound Name (3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
Prediction Hob Swissadme 0.0
Exact Mass 426.189
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 426.189
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 426.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -1.8765644000000004
Inchi InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-10,12-19,21-22,24-26H,1,4-6H2,2-3H3/t8-,9+,10+,12+,13-,14+,15-,16-,17+,18-,19-,21+/m1/s1
Smiles C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@H]3C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Defined Bond Stereocenter Count 0.0

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