1.0 2010-04-08 22:10:07 UTC 2018-05-28 23:36:00 UTC FDB012348 beta-Sitosterol palmitate Constituent of many plants. b-Sitosterol palmitate beta-Sitosterol palmitate C45H80O2 653.1155 652.615831804 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate 2308-85-2 CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3 IWTJDVBNIUPPPB-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homopolycyclic compounds C24-propyl sterols and derivatives Carbonyl compounds Carboxylic acid esters Delta-5-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Steroid esters Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta-5-steroid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Steroid Steroid ester Triterpenoid logp 10.56 ALOGPS logs -8.04 ALOGPS solubility 5.92e-06 g/l ALOGPS melting_point Mp 89° logp 14.77 ChemAxon pka_strongest_basic -7 ChemAxon iupac 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate ChemAxon average_mass 653.1155 ChemAxon mono_mass 652.615831804 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C ChemAxon formula C45H80O2 ChemAxon inchi InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3 ChemAxon inchikey IWTJDVBNIUPPPB-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 203.36 ChemAxon polarizability 87.37 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12431 Specdb::MsMs 9383 Specdb::MsMs 9384 Specdb::MsMs 9385 Specdb::MsMs 16055 Specdb::MsMs 16056 Specdb::MsMs 16057 Specdb::MsMs 2294937 Specdb::MsMs 2294938 Specdb::MsMs 2294939 Specdb::MsMs 2640397 Specdb::MsMs 2640398 Specdb::MsMs 2640399 HMDB34088 #<Reference:0x000055ce32ca0ac0>