1.0 2020-03-26 13:17:05 UTC 2020-04-22 20:21:30 UTC BMDB0109594 3beta,7alpha-Dihydroxy-5-cholestenoate 3beta,7alpha-Dihydroxy-5-cholesten-26-Oic acid 3b,7a-Dihydroxy-5-cholesten-26-Oate 3b,7a-Dihydroxy-5-cholesten-26-Oic acid 3beta,7alpha-Dihydroxy-5-cholesten-26-Oate 3Β,7α-dihydroxy-5-cholesten-26-Oate 3Β,7α-dihydroxy-5-cholesten-26-Oic acid 3b,7a-Dihydroxy-5-cholestenoate 3b,7a-Dihydroxy-5-cholestenoic acid 3beta,7alpha-Dihydroxy-5-cholestenoic acid 3Β,7α-dihydroxy-5-cholestenoate 3Β,7α-dihydroxy-5-cholestenoic acid 3,7-Dihydroxy-5-cholestenoic acid 3 beta,7 alpha-Dihydroxy-5-cholesten-26-Oic acid C27H44O4 432.645 432.323959897 (6R)-6-[(1S,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid (6R)-6-[(1S,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid 115538-84-6 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 GYJSAWZGYQXRBS-GRJZKGIBSA-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. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Steroid acids 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Delta-5-steroid Dihydroxy bile acid, alcohol, or derivatives Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Hydroxysteroid Medium-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid acid Aliphatic homopolycyclic compounds cholanoid logp 3.92 ALOGPS logs -4.80 ALOGPS logp 4.9 ChemAxon pka_strongest_acidic 4.83 ChemAxon pka_strongest_basic -0.83 ChemAxon iupac (6R)-6-[(1S,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid ChemAxon average_mass 432.645 ChemAxon mono_mass 432.323959897 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O ChemAxon formula C27H44O4 ChemAxon inchi InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 ChemAxon inchikey GYJSAWZGYQXRBS-GRJZKGIBSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 123.75 ChemAxon polarizability 52.17 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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 35761 Specdb::CMs 48800 Specdb::CMs 153557 Specdb::MsMs 906364 Specdb::MsMs 906365 Specdb::MsMs 906366 Specdb::MsMs 952660 Specdb::MsMs 952661 Specdb::MsMs 952662 Specdb::MsMs 2434255 Specdb::MsMs 2434256 Specdb::MsMs 2434257 Specdb::MsMs 2503856 Specdb::MsMs 2503857 Specdb::MsMs 2503858 C17335 81015 3081084