1.0 2010-04-08 22:10:34 UTC 2018-05-29 01:03:33 UTC FDB013166 Longispinogenin Constituent of Calendula officinalis (pot marigold) (3beta,16beta)-Olean-12-ene-3,16 28-triol (3beta,16beta)-Olean-12-ene-3,16,28-triol Longispinogenin Olean-12-ene-3, 16 28-triol, (3beta,16beta)- Olean-12-ene-3,16,28-triol, (3beta,16beta)- C30H50O3 458.7162 458.375995466 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-diol 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol 465-94-1 CC1(C)CCC2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3 YHGVYECWZWIVJC-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 Cyclic alcohols and derivatives Hydrocarbon derivatives Primary alcohols Secondary alcohols Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Triterpenoid logp 5.73 ALOGPS logs -5.06 ALOGPS solubility 4.00e-03 g/l ALOGPS melting_point Mp 247-249° logp 4.89 ChemAxon pka_strongest_acidic 14.45 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-diol ChemAxon average_mass 458.7162 ChemAxon mono_mass 458.375995466 ChemAxon smiles CC1(C)CCC2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 ChemAxon formula C30H50O3 ChemAxon inchi InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3 ChemAxon inchikey YHGVYECWZWIVJC-UHFFFAOYSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 135.2 ChemAxon polarizability 55.87 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19903 Specdb::CMs 43966 Specdb::CMs 167601 Specdb::MsMs 8741 Specdb::MsMs 8742 Specdb::MsMs 8743 Specdb::MsMs 10493 Specdb::MsMs 10494 Specdb::MsMs 10495 Specdb::MsMs 15413 Specdb::MsMs 15414 Specdb::MsMs 15415 Specdb::MsMs 17165 Specdb::MsMs 17166 Specdb::MsMs 17167 Specdb::MsMs 2805357 Specdb::MsMs 2805358 Specdb::MsMs 2805359 Specdb::MsMs 2876834 Specdb::MsMs 2876835 Specdb::MsMs 2876836 HMDB34643 #<Reference:0x000055ce3355fbc0>