1.0 2010-04-08 22:11:59 UTC 2019-11-26 03:12:02 UTC FDB015683 (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate Constituent of Pyrus communis (pear). (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate is found in pomes. C34H50O6 554.7572 554.360739332 10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid 10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid 273379-39-8 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O InChI=1S/C34H50O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19,24-26,28H,11-18H2,1-9H3,(H,37,38) NKUPBVVFDCQLGE-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 Carbonyl compounds Carboxylic acid esters Carboxylic acids Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Tricarboxylic acid or derivatives Triterpenoid logp 6.87 ALOGPS logs -5.95 ALOGPS solubility 6.30e-04 g/l ALOGPS logp 5.94 ChemAxon pka_strongest_acidic 4.66 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid ChemAxon average_mass 554.7572 ChemAxon mono_mass 554.360739332 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O ChemAxon formula C34H50O6 ChemAxon inchi InChI=1S/C34H50O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19,24-26,28H,11-18H2,1-9H3,(H,37,38) ChemAxon inchikey NKUPBVVFDCQLGE-UHFFFAOYSA-N ChemAxon polar_surface_area 89.9 ChemAxon refractivity 153.95 ChemAxon polarizability 63.42 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10061 Specdb::CMs 45010 Specdb::CMs 281827 Specdb::CMs 339739 Specdb::MsMs 64671 Specdb::MsMs 64672 Specdb::MsMs 64673 Specdb::MsMs 121899 Specdb::MsMs 121900 Specdb::MsMs 121901 Specdb::MsMs 2728891 Specdb::MsMs 2728892 Specdb::MsMs 2728893 Specdb::MsMs 2979602 Specdb::MsMs 2979603 Specdb::MsMs 2979604 HMDB36745 #<Reference:0x000055ce31815448> Pomes Unknown generic