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Acetylbupleurotoxin

PubChem CID: 6435768

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Compound Synonyms Acetylbupleurotoxin, 14-Acetoxybupleurotoxin, 111128-30-4, [(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate, 14-Carbonyl-bupleurynol, 14-Acetoxy-bupleurynol, (7E,9E,15Z)-17-HYDROXYHEPTADECA-7,9,15-TRIEN-11,13-DIYN-4-YL ACETATE, Tetrahydro-2H-pyran-4-ol Methanesulfonate, 4-(Methylsulfonyloxy)tetrahydropyran, Methanesulfonic Acid Tetrahydropyran-4-yl Ester, 2,8,10-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, 14-ACETATE, (Z,E,E)-
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 526.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
Prediction Hob 0.0
Xlogp 4.0
Molecular Formula C19H24O3
Prediction Swissadme 0.0
Inchi Key SFZVRHWQKJMBGD-XHWFXLNJSA-N
Fcsp3 0.4210526315789473
Logs -3.946
Rotatable Bond Count 10.0
Logd 2.424
Compound Name Acetylbupleurotoxin
Prediction Hob Swissadme 0.0
Exact Mass 300.173
Formal Charge 0.0
Monoisotopic Mass 300.173
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 300.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 3.0
Esol -3.5969676
Inchi InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-
Smiles CCCC(CC/C=C/C=C/C#CC#C/C=C\CO)OC(=O)C
Nring 0.0
Defined Bond Stereocenter Count 3.0

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