1.0 2010-04-08 22:09:39 UTC 2018-05-28 22:27:37 UTC FDB011442 4-Methoxycinnamoyloleanolic acid methyl ester Constituent of Eucalyptus globulus (Tasmanian blue gum). 4-Methoxycinnamoyloleanolic acid methyl ester C41H58O5 630.8962 630.428424966 methyl 10-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate methyl 10-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 189140-50-9 COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(OC(=O)\C=C\C5=CC=C(OC)C=C5)C(C)(C)C4CCC3(C)C1(C)CC2 InChI=1S/C41H58O5/c1-36(2)22-24-41(35(43)45-9)25-23-39(6)29(30(41)26-36)15-16-32-38(5)20-19-33(37(3,4)31(38)18-21-40(32,39)7)46-34(42)17-12-27-10-13-28(44-8)14-11-27/h10-15,17,30-33H,16,18-26H2,1-9H3/b17-12+ JDJFVYIDKQYTCC-SFQUDFHCSA-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 Aromatic homopolycyclic compounds Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methyl esters Organic oxides Phenoxy compounds Styrenes 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 Dicarboxylic acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Methoxybenzene Methyl ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Styrene Triterpenoid logp 8.53 ALOGPS logs -7.58 ALOGPS solubility 1.66e-05 g/l ALOGPS melting_point Mp 208-209° logp 9.62 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac methyl 10-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 630.8962 ChemAxon mono_mass 630.428424966 ChemAxon smiles COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(OC(=O)\C=C\C5=CC=C(OC)C=C5)C(C)(C)C4CCC3(C)C1(C)CC2 ChemAxon formula C41H58O5 ChemAxon inchi InChI=1S/C41H58O5/c1-36(2)22-24-41(35(43)45-9)25-23-39(6)29(30(41)26-36)15-16-32-38(5)20-19-33(37(3,4)31(38)18-21-40(32,39)7)46-34(42)17-12-27-10-13-28(44-8)14-11-27/h10-15,17,30-33H,16,18-26H2,1-9H3/b17-12+ ChemAxon inchikey JDJFVYIDKQYTCC-SFQUDFHCSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 184.42 ChemAxon polarizability 75.4 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18006 Specdb::MsMs 92706 Specdb::MsMs 92707 Specdb::MsMs 92708 Specdb::MsMs 156378 Specdb::MsMs 156379 Specdb::MsMs 156380 Specdb::MsMs 2419764 Specdb::MsMs 2419765 Specdb::MsMs 2419766 Specdb::MsMs 2543339 Specdb::MsMs 2543340 Specdb::MsMs 2543341 HMDB33408 #<Reference:0x000055ce33048038>