1.0 2010-04-08 22:10:41 UTC 2025-11-18 23:44:21 UTC FDB013406 Faradiol laurate Constituent of Calendula officinalis (pot marigold) Faradiol laurate C42H72O3 625.0193 624.54814617 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 dodecanoate 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 dodecanoate 270078-40-5 CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C InChI=1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3 NKKIRZWINJADJC-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 9.01 ALOGPS logs -7.61 ALOGPS solubility 1.55e-05 g/l ALOGPS logp 11.3 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 dodecanoate ChemAxon average_mass 625.0193 ChemAxon mono_mass 624.54814617 ChemAxon smiles CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C ChemAxon formula C42H72O3 ChemAxon inchi InChI=1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3 ChemAxon inchikey NKKIRZWINJADJC-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 188.68 ChemAxon polarizability 81.01 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15641 Specdb::CMs 560800 Specdb::CMs 560801 Specdb::CMs 792961 Specdb::MsMs 96792 Specdb::MsMs 96793 Specdb::MsMs 96794 Specdb::MsMs 161367 Specdb::MsMs 161368 Specdb::MsMs 161369 Specdb::MsMs 2692532 Specdb::MsMs 2692533 Specdb::MsMs 2692534 Specdb::MsMs 2990270 Specdb::MsMs 2990271 Specdb::MsMs 2990272 HMDB34840 #<Reference:0x000055ce31f9dd50>