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

PubChem CID: 14138152

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Compound Synonyms MEGxp0_000839, CHEMBL5191985, ACon1_000896, NCGC00169253-01
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
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,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
Prediction Hob 0.0
Xlogp -1.1
Molecular Formula C21H30O9
Prediction Swissadme 0.0
Inchi Key FPYNOEOJFQHIMK-ARUCPLGTSA-N
Fcsp3 0.7619047619047619
Logs -1.669
Rotatable Bond Count 3.0
Logd 0.352
Compound Name (3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
Prediction Hob Swissadme 0.0
Exact Mass 426.189
Formal Charge 0.0
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 -1.5678644000000004
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/h9-19,21-26H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
Smiles C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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