1.0 2010-04-08 22:10:53 UTC 2015-07-20 23:02:05 UTC FDB013754 Oryzanol C From rice bran oil Oryzanol C C41H60O4 616.9127 616.449160408 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1 InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+ JBSUVXVGZSMGDJ-GHRIWEEISA-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 Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Steroid esters Styrenes Triterpenoids 1-hydroxy-2-unsubstituted benzenoid 9b,19-cyclo-lanostane-skeleton Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cycloartane-skeleton Cycloartanol-skeleton Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Steroid ester Styrene Triterpenoid logp 8.04 ALOGPS logs -7.24 ALOGPS solubility 3.56e-05 g/l ALOGPS melting_point Mp 193-194° logp 10.47 ChemAxon pka_strongest_acidic 9.87 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 616.9127 ChemAxon mono_mass 616.449160408 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1 ChemAxon formula C41H60O4 ChemAxon inchi InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+ ChemAxon inchikey JBSUVXVGZSMGDJ-GHRIWEEISA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 183.52 ChemAxon polarizability 76.07 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9495 Specdb::CMs 44203 Specdb::CMs 540890 Specdb::CMs 792707 Specdb::MsMs 80934 Specdb::MsMs 80935 Specdb::MsMs 80936 Specdb::MsMs 141921 Specdb::MsMs 141922 Specdb::MsMs 141923 Specdb::MsMs 2388800 Specdb::MsMs 2388801 Specdb::MsMs 2388802 Specdb::MsMs 2574430 Specdb::MsMs 2574431 Specdb::MsMs 2574432 HMDB35121 #<Reference:0x000055ce316225a0>