1.0 2010-04-08 22:04:33 UTC 2019-11-26 02:54:42 UTC FDB000381 (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol obtained from roots of Stenocereus thurberi (organ pipe cactus). (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol is found in fruits. Peniocerol C27H46O2 402.6529 402.349780716 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol 570-92-3 CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 InChI=1S/C27H46O2/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/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3 MPCLLXXLNXORCU-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 5.69 ALOGPS logs -5.08 ALOGPS solubility 3.32e-03 g/l ALOGPS melting_point Mp 181-183° logp 5.76 ChemAxon pka_strongest_acidic 14.7 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-5,8-diol ChemAxon average_mass 402.6529 ChemAxon mono_mass 402.349780716 ChemAxon smiles CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 ChemAxon formula C27H46O2 ChemAxon inchi InChI=1S/C27H46O2/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/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3 ChemAxon inchikey MPCLLXXLNXORCU-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 121.94 ChemAxon polarizability 51.15 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21535 Specdb::CMs 41274 Specdb::CMs 136389 Specdb::CMs 144123 Specdb::MsMs 93546 Specdb::MsMs 93547 Specdb::MsMs 93548 Specdb::MsMs 157329 Specdb::MsMs 157330 Specdb::MsMs 157331 Specdb::MsMs 2662237 Specdb::MsMs 2662238 Specdb::MsMs 2662239 Specdb::MsMs 3020508 Specdb::MsMs 3020509 Specdb::MsMs 3020510 HMDB29320 #<Reference:0x000055ce32feef60> Fruits Unknown generic