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(3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

PubChem CID: 162853862

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Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 764.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Prediction Hob 0.0
Xlogp -1.4
Molecular Formula C21H28O9
Prediction Swissadme 0.0
Inchi Key ARJUJAMZTUUZNZ-AZVRUGFFSA-N
Fcsp3 0.6666666666666666
Logs -2.112
Rotatable Bond Count 3.0
Logd 0.189
Compound Name (3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Prediction Hob Swissadme 0.0
Exact Mass 424.173
Formal Charge 0.0
Monoisotopic Mass 424.173
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 424.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -1.4041652000000004
Inchi InChI=1S/C21H28O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h10-19,21-26H,1-6H2/t10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21-/m0/s1
Smiles C=C1[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H](C[C@H]1O)C(=C)C(=O)O3)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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