1.0 2010-04-08 22:10:18 UTC 2019-11-26 03:07:23 UTC FDB012686 (3beta,5alpha,6a)-Cholesta-8,14-diene-3,6-diol Constituent of Stenocereus thurberi (organ pipe cactus). (3beta,5alpha,6a)-Cholesta-8,14-diene-3,6-diol is found in fruits. Thurberol C27H44O2 400.6371 400.334130652 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-diene-5,8-diol 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-diene-5,8-diol 84765-66-2 CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h10,17-19,21,24-25,28-29H,6-9,11-16H2,1-5H3 CZXLHIZQQUJTND-UHFFFAOYSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Cholesterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Aliphatic homopolycyclic compounds 3-hydroxysteroids 6-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols 3-hydroxysteroid 6-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol logp 5.76 ALOGPS logs -4.87 ALOGPS solubility 5.37e-03 g/l ALOGPS melting_point Mp 190-190.5° logp 5.35 ChemAxon pka_strongest_acidic 14.69 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-diene-5,8-diol ChemAxon average_mass 400.6371 ChemAxon mono_mass 400.334130652 ChemAxon smiles CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 ChemAxon formula C27H44O2 ChemAxon inchi InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h10,17-19,21,24-25,28-29H,6-9,11-16H2,1-5H3 ChemAxon inchikey CZXLHIZQQUJTND-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 122.79 ChemAxon polarizability 50.99 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91944 Specdb::MsMs 91945 Specdb::MsMs 91946 Specdb::MsMs 155439 Specdb::MsMs 155440 Specdb::MsMs 155441 Specdb::MsMs 2767364 Specdb::MsMs 2767365 Specdb::MsMs 2767366 Specdb::MsMs 2910707 Specdb::MsMs 2910708 Specdb::MsMs 2910709 Specdb::CMs 25909 Specdb::CMs 43817 Specdb::CMs 160040 HMDB34328 #<Reference:0x000055ce33246420> Fruits Unknown generic