1.0 2016-10-03 18:32:31 UTC 2020-04-22 15:48:31 UTC BMDB0012113 BMDB12113 (22Alpha)-hydroxy-campest-4-en-3-one (22a)-Hydroxy-campest-4-en-3-one (22Α)-hydroxy-campest-4-en-3-one C28H46O2 414.6636 414.349780716 (2R,15S)-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one (2R,15S)-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one CC(C)[C@H](C)C[C@H](O)[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22?,23?,24?,25?,26+,27+,28-/m1/s1 FMFAICDKESPFNH-HSKWBYRYSA-N belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 3-oxo delta-4-steroids Cyclohexenones Delta-4-steroids Ergosterols and derivatives Hydrocarbon derivatives Hydroxysteroids Organic oxides Secondary alcohols 22-hydroxysteroid 3-oxo-delta-4-steroid 3-oxosteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Cyclohexenone Delta-4-steroid Ergostane-skeleton Ergosterol-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Aliphatic homopolycyclic compounds Solid logp 5.13 ALOGPS logs -6.40 ALOGPS logp 6.66 ChemAxon pka_strongest_acidic 19.09 ChemAxon pka_strongest_basic -0.68 ChemAxon iupac (2R,15S)-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one ChemAxon average_mass 414.6636 ChemAxon mono_mass 414.349780716 ChemAxon smiles CC(C)[C@H](C)C[C@H](O)[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C28H46O2 ChemAxon inchi InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22?,23?,24?,25?,26+,27+,28-/m1/s1 ChemAxon inchikey FMFAICDKESPFNH-HSKWBYRYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 125.71 ChemAxon polarizability 51.61 ChemAxon rotatable_bond_count 5 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 307306 Specdb::MsMs 307307 Specdb::MsMs 307308 Specdb::MsMs 351226 Specdb::MsMs 351227 Specdb::MsMs 351228 Specdb::CMs 18615 Specdb::CMs 39817 FDB028777 25201842