1.0 2010-04-08 22:10:41 UTC 2025-11-18 23:44:22 UTC FDB013408 Faradiol palmitate Constituent of Calendula officinalis (pot marigold) Faradiol palmitate C46H80O3 681.1256 680.610746426 8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl hexadecanoate 8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl hexadecanoate 193690-84-5 CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(3)33(2)26-29-44(41,7)38(47)32-46(35,45)9/h26,34-39,41,47H,10-25,27-32H2,1-9H3 TXBRTEQRWJPSKE-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 Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 12-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Triterpenoid logp 9.91 ALOGPS logs -7.74 ALOGPS solubility 1.25e-05 g/l ALOGPS logp 13.08 ChemAxon pka_strongest_basic -0.34 ChemAxon iupac 8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl hexadecanoate ChemAxon average_mass 681.1256 ChemAxon mono_mass 680.610746426 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C ChemAxon formula C46H80O3 ChemAxon inchi InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(3)33(2)26-29-44(41,7)38(47)32-46(35,45)9/h26,34-39,41,47H,10-25,27-32H2,1-9H3 ChemAxon inchikey TXBRTEQRWJPSKE-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 207.09 ChemAxon polarizability 88.61 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 725901 Specdb::CMs 725902 Specdb::MsMs 94368 Specdb::MsMs 94369 Specdb::MsMs 94370 Specdb::MsMs 158388 Specdb::MsMs 158389 Specdb::MsMs 158390 Specdb::MsMs 2747314 Specdb::MsMs 2747315 Specdb::MsMs 2747316 Specdb::MsMs 2931213 Specdb::MsMs 2931214 Specdb::MsMs 2931215 HMDB34842 #<Reference:0x000055ce31f85d68>