1.0 2010-04-08 22:10:22 UTC 2018-05-28 23:39:21 UTC FDB012807 Cryptogenin Constituent of Balanites aegyptiaca (soapberry tree fruits). (3-beta,25R)-3,26-Dihydroxycholest-5-ene-16,22-dione 3-beta,26-Dihydroxycholest-5-ene-12,22-dione 3,26-Dihydroxycholest-5-ene-16,22-dione 3beta,26-Dihydroxycholest-5-ene-16,22-dione Cholest-5-ene-16,22-dione, 3-beta,26-dihydroxy-, (20S,25R)- Cholest-5-ene-16,22-dione, 3,26-dihydroxy- Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3-beta,25R)- Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3&beta;,25R)- Cholest-5-ene-16,22-dione, 3beta,26-dihydroxy-, (20S,25R)- Cryptogenin Cryptogenine Kryptogenin C27H42O4 430.62 430.308309832 5-hydroxy-14-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-one kryptogenin 64161-55-3 CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3 GDKGOXUWEBGZBY-UHFFFAOYSA-N belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Dihydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 16-oxosteroids 3-hydroxy delta-5-steroids Cyclic alcohols and derivatives Cyclic ketones Delta-5-steroids Fatty alcohols Hydrocarbon derivatives Organic oxides Primary alcohols Secondary alcohols 16-oxosteroid 21-oxosteroid 22-oxosteroid 26-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Delta-5-steroid Dihydroxy bile acid, alcohol, or derivatives Fatty acyl Fatty alcohol Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Primary alcohol Secondary alcohol logp 4.42 ALOGPS logs -4.59 ALOGPS solubility 1.11e-02 g/l ALOGPS melting_point Mp 187-189° logp 3.91 ChemAxon pka_strongest_acidic 17.49 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac 5-hydroxy-14-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-one ChemAxon average_mass 430.62 ChemAxon mono_mass 430.308309832 ChemAxon smiles CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C ChemAxon formula C27H42O4 ChemAxon inchi InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3 ChemAxon inchikey GDKGOXUWEBGZBY-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 123.8 ChemAxon polarizability 50.06 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15353 Specdb::CMs 43857 Specdb::CMs 136039 Specdb::CMs 143773 Specdb::MsMs 11177 Specdb::MsMs 11178 Specdb::MsMs 11179 Specdb::MsMs 17849 Specdb::MsMs 17850 Specdb::MsMs 17851 Specdb::MsMs 2750035 Specdb::MsMs 2750036 Specdb::MsMs 2750037 Specdb::MsMs 2928925 Specdb::MsMs 2928926 Specdb::MsMs 2928927 HMDB34403 #<Reference:0x000055ce31fe0740>