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Isovouacapenol B

PubChem CID: 11812203

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Compound Synonyms ISOVOUACAPENOL B, ((4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-5-yl) benzoate, [(4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate, CHEMBL491584, 455255-14-8
Topological Polar Surface Area 79.9
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 744.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
Prediction Hob 1.0
Xlogp 4.7
Molecular Formula C27H34O5
Prediction Swissadme 1.0
Inchi Key AJGZFQDMKBTWTH-GGUBNDNLSA-N
Fcsp3 0.5925925925925926
Logs -5.135
Rotatable Bond Count 3.0
Logd 4.36
Compound Name Isovouacapenol B
Prediction Hob Swissadme 1.0
Exact Mass 438.241
Formal Charge 0.0
Monoisotopic Mass 438.241
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 438.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -5.595371800000001
Inchi InChI=1S/C27H34O5/c1-24(2)12-8-13-25(3)19-15-21-18(11-14-31-21)26(4,29)20(19)16-22(27(24,25)30)32-23(28)17-9-6-5-7-10-17/h5-7,9-11,14,19-20,22,29-30H,8,12-13,15-16H2,1-4H3/t19-,20+,22+,25+,26+,27+/m0/s1
Smiles C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0