1.0 2016-10-03 18:33:23 UTC 2020-04-22 15:48:47 UTC BMDB0012159 BMDB12159 4,4-Dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol 4,4-Dimethyl-14a-formyl-5a-cholesta-8-en-3b-ol 4,4-Dimethyl-14α-formyl-5α-cholesta-8-en-3β-ol 4,4-Dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3 beta-ol 4,4-Dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3-beta-ol C30H50O2 442.7168 442.381080844 (2S,5S,11S,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde (2S,5S,11S,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde CC(C)CCCC(C)C1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3 InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 MKMLAQLNFVFNRK-XQVXCQOBSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 3-beta-hydroxysteroids Aldehydes Cyclic alcohols and derivatives Hydrocarbon derivatives Organic oxides Secondary alcohols 3-beta-hydroxysteroid 3-hydroxysteroid Alcohol Aldehyde Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Triterpenoid Aliphatic homopolycyclic compounds Solid logp 6.74 ALOGPS logs -6.04 ALOGPS logp 7.15 ChemAxon pka_strongest_acidic 19.55 ChemAxon pka_strongest_basic -0.81 ChemAxon iupac (2S,5S,11S,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde ChemAxon average_mass 442.7168 ChemAxon mono_mass 442.381080844 ChemAxon smiles CC(C)CCCC(C)C1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3 ChemAxon formula C30H50O2 ChemAxon inchi InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 ChemAxon inchikey MKMLAQLNFVFNRK-XQVXCQOBSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 134.49 ChemAxon polarizability 56.12 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 303892 Specdb::MsMs 303893 Specdb::MsMs 303894 Specdb::MsMs 2832105 Specdb::MsMs 2832106 Specdb::MsMs 2832107 Specdb::MsMs 2849959 Specdb::MsMs 2849960 Specdb::MsMs 2849961 Specdb::CMs 39839 Specdb::CMs 132102 Specdb::CMs 139836 25203343 FDB028815