1.0 2016-10-03 18:33:31 UTC 2020-04-22 15:48:50 UTC BMDB0012168 BMDB12168 4alpha-formyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol 4a-Formyl-4b-methyl-5a-cholesta-8-en-3b-ol 4Α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol 4a-Formyl-4beta-methyl-5a-cholesta-8-en-3beta-ol 4alpha-Formyl-4b-methyl-5alpha-cholesta-8-en-3b-ol C29H48O2 428.6902 428.36543078 (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)C1CC3 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1 WWTBBRMTEFBUND-AEWFMJFUSA-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 Cholesterols and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Organic oxides Secondary alcohols 3-beta-hydroxysteroid 3-hydroxysteroid Alcohol Aldehyde Aliphatic homopolycyclic compound Carbonyl group Cholestane-skeleton Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Triterpenoid Aliphatic homopolycyclic compounds Solid logp 6.44 ALOGPS logs -5.90 ALOGPS logp 6.85 ChemAxon pka_strongest_acidic 14.54 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde ChemAxon average_mass 428.6902 ChemAxon mono_mass 428.36543078 ChemAxon smiles CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)C1CC3 ChemAxon formula C29H48O2 ChemAxon inchi InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1 ChemAxon inchikey WWTBBRMTEFBUND-AEWFMJFUSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 130.01 ChemAxon polarizability 54.06 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::CMs 16913 Specdb::CMs 39846 Specdb::CMs 167593 Specdb::MsMs 303418 Specdb::MsMs 303419 Specdb::MsMs 303420 Specdb::MsMs 346351 Specdb::MsMs 346352 Specdb::MsMs 346353 Specdb::MsMs 2344271 Specdb::MsMs 2344272 Specdb::MsMs 2344273 Specdb::MsMs 2590597 Specdb::MsMs 2590598 Specdb::MsMs 2590599 25201774 FDB028822