1.0 2010-04-08 22:14:20 UTC 2019-11-26 03:17:27 UTC FDB019401 3beta-Cycloart-5-ene-3,25-diol Constituent of mature wheat straw (Triticum aestivum). 3beta-Cycloart-5-ene-3,25-diol is found in wheat and cereals and cereal products. C30H50O2 442.7168 442.381080844 15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-8-en-6-ol 15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-8-en-6-ol 151676-48-1 CC(CCCC(C)(C)O)C1CCC2(C)C3CC=C4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3 RLKGJYSFFCRCGQ-UHFFFAOYSA-N belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cycloartanols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Aliphatic homopolycyclic compounds 3-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Tertiary alcohols Triterpenoids 25-hydroxysteroid 3-hydroxysteroid 9b,19-cyclo-lanostane-skeleton Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Cycloartanol-skeleton Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol Triterpenoid logp 7.07 ALOGPS logs -6.41 ALOGPS solubility 1.74e-04 g/l ALOGPS logp 6.08 ChemAxon pka_strongest_acidic 18.53 ChemAxon pka_strongest_basic -0.72 ChemAxon iupac 15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-8-en-6-ol ChemAxon average_mass 442.7168 ChemAxon mono_mass 442.381080844 ChemAxon smiles CC(CCCC(C)(C)O)C1CCC2(C)C3CC=C4C5(CC35CCC12C)CCC(O)C4(C)C ChemAxon formula C30H50O2 ChemAxon inchi InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3 ChemAxon inchikey RLKGJYSFFCRCGQ-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 133.87 ChemAxon polarizability 55.89 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21818 Specdb::CMs 46560 Specdb::CMs 172479 Specdb::MsMs 58140 Specdb::MsMs 58141 Specdb::MsMs 58142 Specdb::MsMs 114000 Specdb::MsMs 114001 Specdb::MsMs 114002 Specdb::MsMs 2353144 Specdb::MsMs 2353145 Specdb::MsMs 2353146 Specdb::MsMs 2586019 Specdb::MsMs 2586020 Specdb::MsMs 2586021 HMDB39753 #<Reference:0x000055ce2eee3958> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Wheat Type 1 specific Triticum 4564