1.0 2010-04-08 22:10:01 UTC 2019-11-26 03:06:18 UTC FDB012161 beta-Sitosterol 3-O-beta-D-galactopyranoside Constituent of Hibiscus sabdariffa (roselle) leaves. beta-Sitosterol 3-O-beta-D-galactopyranoside is found in herbs and spices. C35H60O6 576.8473 576.438989652 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 55057-29-9 CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3 NPJICTMALKLTFW-UHFFFAOYSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic heteropolycyclic compounds Acetals C24-propyl sterols and derivatives Delta-5-steroids Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound C24-propyl-sterol-skeleton Delta-5-steroid Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Stigmastane-skeleton Triterpenoid an <i>O</i>-glucosylsterol logp 5.71 ALOGPS logs -5.31 ALOGPS solubility 2.85e-03 g/l ALOGPS melting_point Mp 275-277° logp 6.07 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 576.8473 ChemAxon mono_mass 576.438989652 ChemAxon smiles CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C ChemAxon formula C35H60O6 ChemAxon inchi InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3 ChemAxon inchikey NPJICTMALKLTFW-UHFFFAOYSA-N ChemAxon polar_surface_area 99.38 ChemAxon refractivity 162.18 ChemAxon polarizability 70.13 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24001 Specdb::CMs 43603 Specdb::MsMs 7661 Specdb::MsMs 7662 Specdb::MsMs 7663 Specdb::MsMs 10982 Specdb::MsMs 10983 Specdb::MsMs 10984 Specdb::MsMs 12089 Specdb::MsMs 12090 Specdb::MsMs 12091 Specdb::MsMs 14333 Specdb::MsMs 14334 Specdb::MsMs 14335 Specdb::MsMs 17654 Specdb::MsMs 17655 Specdb::MsMs 17656 Specdb::MsMs 18761 Specdb::MsMs 18762 Specdb::MsMs 18763 Specdb::MsMs 2278355 Specdb::MsMs 2278356 Specdb::MsMs 2278357 Specdb::MsMs 3087799 Specdb::MsMs 3087800 Specdb::MsMs 3087801 HMDB33949 #<Reference:0x000055ce316c3e78> Herbs and Spices Unknown generic