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3,4,7,8-Tetramethoxy-17-methyl-7,8-didehydrohasubanan-6-one

PubChem CID: 628879

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Compound Synonyms DXUSNRCTWFHYFS-UHFFFAOYSA-N, 3,4,7,8-Tetramethoxy-17-methyl-7,8-didehydrohasubanan-6-one #
Topological Polar Surface Area 57.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 648.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C21H27NO5
Prediction Swissadme 1.0
Inchi Key DXUSNRCTWFHYFS-UHFFFAOYSA-N
Fcsp3 0.5714285714285714
Logs -3.348
Rotatable Bond Count 4.0
Logd 2.397
Compound Name 3,4,7,8-Tetramethoxy-17-methyl-7,8-didehydrohasubanan-6-one
Prediction Hob Swissadme 1.0
Exact Mass 373.189
Formal Charge 0.0
Monoisotopic Mass 373.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 373.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.3536282444444447
Inchi InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3
Smiles CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0

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