1.0 2010-04-08 22:14:54 UTC 2018-05-29 01:45:44 UTC FDB020261 3-Epipapyriferic acid Constituent of silver birch (Betula pendula) bark resin, used in manuf. of sweet birch oil [2,2']Bi[1,3,4,9-tetrathia-cyclopenta[b]naphthalenylidene] 3-Epipapyriferic acid C35H56O8 604.8143 604.397518768 3-{[16-(acetyloxy)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-oxopropanoic acid 3-{[16-(acetyloxy)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-oxopropanoic acid 151890-02-7 CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(O)=O)C(C)(C)C3CCC2(C)C2(C)CCC(C12)C1(C)CCC(O1)C(C)(C)O InChI=1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38) RLVAVWQAAQFUOP-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds 1,3-dicarbonyl compounds Carboxylic acid esters Carboxylic acids Dialkyl ethers Hydrocarbon derivatives Organic oxides Oxacyclic compounds Steroid esters Tertiary alcohols Tetrahydrofurans Tricarboxylic acids and derivatives Triterpenoids 1,3-dicarbonyl compound Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Steroid Steroid ester Tertiary alcohol Tetrahydrofuran Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 5.82 ALOGPS logs -6.29 ALOGPS solubility 3.08e-04 g/l ALOGPS logp 5.33 ChemAxon pka_strongest_acidic 4.29 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 3-{[16-(acetyloxy)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-oxopropanoic acid ChemAxon average_mass 604.8143 ChemAxon mono_mass 604.397518768 ChemAxon smiles CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(O)=O)C(C)(C)C3CCC2(C)C2(C)CCC(C12)C1(C)CCC(O1)C(C)(C)O ChemAxon formula C35H56O8 ChemAxon inchi InChI=1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38) ChemAxon inchikey RLVAVWQAAQFUOP-UHFFFAOYSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 160.72 ChemAxon polarizability 68.43 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 320257 Specdb::MsMs 320258 Specdb::MsMs 320259 Specdb::MsMs 367594 Specdb::MsMs 367595 Specdb::MsMs 367596 Specdb::MsMs 2357109 Specdb::MsMs 2357110 Specdb::MsMs 2357111 Specdb::MsMs 2608524 Specdb::MsMs 2608525 Specdb::MsMs 2608526 Specdb::CMs 24533 Specdb::CMs 475817 Specdb::CMs 475818 Specdb::CMs 475819 Specdb::CMs 475820 Specdb::CMs 475821 Specdb::CMs 475822 Specdb::CMs 792213 HMDB40498 #<Reference:0x000055ce317a5cd8>