1.0 2010-04-08 22:10:30 UTC 2025-11-18 23:41:00 UTC FDB013060 (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol Constituent of Lepidium sativum (garden cress). (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol is found in brassicas. (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol (3b,24R,25x)-Stigmast-5-ene-3,26-diol 26-benzoate C36H54O3 534.8122 534.407295594 3-ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-methylheptyl benzoate 3-ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-methylheptyl benzoate 234429-47-1 CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1 InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3 BJZQJLWLEFGCBH-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 Aromatic homopolycyclic compounds 3-hydroxy delta-5-steroids Benzoic acid esters Benzoyl derivatives C24-propyl sterols and derivatives Carboxylic acid esters Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monohydroxy bile acids, alcohols and derivatives Organic oxides Secondary alcohols Triterpenoids 3-hydroxy-delta-5-steroid 3-hydroxysteroid Alcohol Aromatic homopolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Bile acid, alcohol, or derivatives C24-propyl-sterol-skeleton Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid logp 7.50 ALOGPS logs -7.57 ALOGPS solubility 1.43e-05 g/l ALOGPS melting_point Mp 140-141° logp 8.98 ChemAxon pka_strongest_acidic 18.2 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 3-ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-methylheptyl benzoate ChemAxon average_mass 534.8122 ChemAxon mono_mass 534.407295594 ChemAxon smiles CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1 ChemAxon formula C36H54O3 ChemAxon inchi InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3 ChemAxon inchikey BJZQJLWLEFGCBH-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 161.44 ChemAxon polarizability 66.13 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 65646 Specdb::MsMs 65647 Specdb::MsMs 65648 Specdb::MsMs 123072 Specdb::MsMs 123073 Specdb::MsMs 123074 Specdb::MsMs 2845388 Specdb::MsMs 2845389 Specdb::MsMs 2845390 Specdb::MsMs 2861077 Specdb::MsMs 2861078 Specdb::MsMs 2861079 Specdb::CMs 25054 Specdb::CMs 43922 Specdb::CMs 249066 Specdb::CMs 281186 HMDB34553 #<Reference:0x000055ce30644908> Brassicas Unknown generic 3705