1.0 2010-04-08 22:11:02 UTC 2018-05-29 01:09:07 UTC FDB014010 Sterebin B Constituent of Stevia rebaudiana (stevia) Sterebin B C20H32O5 352.4651 352.224974134 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetate 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-hexahydro-1H-naphthalen-1-yl acetate CC(=O)OC1C(O)C(C)(O)C(\C=C\C(C)=O)C2(C)CCCC(C)(C)C12 InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(25-13(2)22)17(23)20(14,6)24/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+ BNOWPELKBYSHKU-CMDGGOBGSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds 1,2-diols Acryloyl compounds Carboxylic acid esters Cyclitols and derivatives Enones Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Tertiary alcohols 1,2-diol Acryloyl-group Alcohol Aliphatic homopolycyclic compound Alpha,beta-unsaturated ketone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Enone Hydrocarbon derivative Ketone Megastigmane sesquiterpenoid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Sesquiterpenoid Tertiary alcohol logp 2.68 ALOGPS logs -3.44 ALOGPS solubility 1.28e-01 g/l ALOGPS logp 2.08 ChemAxon pka_strongest_acidic 12.94 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetate ChemAxon average_mass 352.4651 ChemAxon mono_mass 352.224974134 ChemAxon smiles CC(=O)OC1C(O)C(C)(O)C(\C=C\C(C)=O)C2(C)CCCC(C)(C)C12 ChemAxon formula C20H32O5 ChemAxon inchi InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(25-13(2)22)17(23)20(14,6)24/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+ ChemAxon inchikey BNOWPELKBYSHKU-CMDGGOBGSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 95.69 ChemAxon polarizability 39.14 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15049 Specdb::CMs 44340 Specdb::CMs 146467 Specdb::MsMs 74940 Specdb::MsMs 74941 Specdb::MsMs 74942 Specdb::MsMs 134466 Specdb::MsMs 134467 Specdb::MsMs 134468 Specdb::MsMs 3051869 Specdb::MsMs 3051870 Specdb::MsMs 3051871 Specdb::MsMs 3114596 Specdb::MsMs 3114597 Specdb::MsMs 3114598 HMDB35338 #<Reference:0x000055ce333168f0>