1.0 2010-04-08 22:14:20 UTC 2019-11-26 03:17:27 UTC FDB019400 3beta-Cycloartane-3,25-diol Constituent of mature wheat straw (Triticum aestivum). 3beta-Cycloartane-3,25-diol is found in wheat and cereals and cereal products. C30H52O2 444.7327 444.396730908 15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol 15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol 26525-84-8 CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H52O2/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/h20-24,31-32H,8-19H2,1-7H3 VUMUFIITBXMVIJ-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 Cycloartane-skeleton Cycloartanol-skeleton Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol Triterpenoid logp 6.07 ALOGPS logs -6.90 ALOGPS solubility 5.57e-05 g/l ALOGPS logp 6.48 ChemAxon pka_strongest_acidic 18.53 ChemAxon pka_strongest_basic -0.7 ChemAxon iupac 15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol ChemAxon average_mass 444.7327 ChemAxon mono_mass 444.396730908 ChemAxon smiles CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C ChemAxon formula C30H52O2 ChemAxon inchi InChI=1S/C30H52O2/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/h20-24,31-32H,8-19H2,1-7H3 ChemAxon inchikey VUMUFIITBXMVIJ-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 133.02 ChemAxon polarizability 56.31 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12446 Specdb::CMs 46559 Specdb::CMs 149120 Specdb::MsMs 68094 Specdb::MsMs 68095 Specdb::MsMs 68096 Specdb::MsMs 126051 Specdb::MsMs 126052 Specdb::MsMs 126053 Specdb::MsMs 2846516 Specdb::MsMs 2846517 Specdb::MsMs 2846518 Specdb::MsMs 2862511 Specdb::MsMs 2862512 Specdb::MsMs 2862513 HMDB39752 #<Reference:0x00007f093c0f8a88> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Wheat Type 1 specific Triticum 4564