1.0 2010-04-08 22:10:34 UTC 2018-05-29 01:03:41 UTC FDB013180 (3xi,16xi,21xi)-12-Ursene-3,16,21-triol Constituent of the flowers of Calendula officinalis (pot marigold) C30H50O3 458.7162 458.375995466 1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,5,10-triol 1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-3,5,10-triol 52084-05-6 CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C30H50O3/c1-17-18(2)25-19-9-10-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,7)30(19,8)16-24(33)28(25,6)15-20(17)31/h9,17-18,20-25,31-33H,10-16H2,1-8H3 ILMQWRCMVKIVFV-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 12-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Polyols Secondary alcohols 12-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Steroid Triterpenoid logp 5.08 ALOGPS logs -4.91 ALOGPS solubility 5.61e-03 g/l ALOGPS melting_point Mp 244-250° logp 4.85 ChemAxon pka_strongest_acidic 14.47 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac 1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,5,10-triol ChemAxon average_mass 458.7162 ChemAxon mono_mass 458.375995466 ChemAxon smiles CC1C(O)CC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C ChemAxon formula C30H50O3 ChemAxon inchi InChI=1S/C30H50O3/c1-17-18(2)25-19-9-10-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,7)30(19,8)16-24(33)28(25,6)15-20(17)31/h9,17-18,20-25,31-33H,10-16H2,1-8H3 ChemAxon inchikey ILMQWRCMVKIVFV-UHFFFAOYSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 135.09 ChemAxon polarizability 55.8 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20164 Specdb::CMs 43975 Specdb::CMs 135821 Specdb::CMs 143555 Specdb::MsMs 62850 Specdb::MsMs 62851 Specdb::MsMs 62852 Specdb::MsMs 119658 Specdb::MsMs 119659 Specdb::MsMs 119660 Specdb::MsMs 2468044 Specdb::MsMs 2468045 Specdb::MsMs 2468046 Specdb::MsMs 2497589 Specdb::MsMs 2497590 Specdb::MsMs 2497591 HMDB34656 #<Reference:0x000055ce32249770>