1.0 2011-09-21 00:09:25 UTC 2017-03-11 23:00:18 UTC FDB022165 Cholestane-3,7,12,25-tetrol Cholestane-3,7,12,25-tetrol is an intermediate in the bile acid biosynthetic pathways accumulating (together with other 25-hydroxylated bile alcohols intermediates and cholestanol) in Cerebrotendinous xanthomatosis (CTX, a rare recessively inherited lipid storage disease characterized by a markedly reduced production of chenodeoxycholic acid) (PMID 11181760) [HMDB] 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol 5beta-Cholestane-3beta,7alpha,12alpha,25-tetrol C27H48O4 436.6676 436.355260024 (1S,2S,10R,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol cholestane-3,7,12,25-tetrol 18866-87-0 [H][C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)C(O)C[C@@]1([H])[C@@]2([H])C(O)CC2CC(O)CC[C@]12C InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17?,18?,19-,20+,21+,22?,23?,24+,26+,27-/m1/s1 NTIXPPFPXLYJCT-OWOWEXKPSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Cholesterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-hydroxysteroids 7-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Polyols Secondary alcohols Tertiary alcohols 12-hydroxysteroid 25-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Tertiary alcohol Solid logp 3.64 ALOGPS logs -4.33 ALOGPS solubility 2.06e-02 g/l ALOGPS logp 3.51 ChemAxon pka_strongest_acidic 18.3 ChemAxon pka_strongest_basic -0.13 ChemAxon iupac (1S,2S,10R,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol ChemAxon average_mass 436.6676 ChemAxon mono_mass 436.355260024 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)C(O)C[C@@]1([H])[C@@]2([H])C(O)CC2CC(O)CC[C@]12C ChemAxon formula C27H48O4 ChemAxon inchi InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17?,18?,19-,20+,21+,22?,23?,24+,26+,27-/m1/s1 ChemAxon inchikey NTIXPPFPXLYJCT-OWOWEXKPSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 124.71 ChemAxon polarizability 53.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26588 Specdb::CMs 37675 Specdb::MsMs 324937 Specdb::MsMs 324938 Specdb::MsMs 324939 Specdb::MsMs 373477 Specdb::MsMs 373478 Specdb::MsMs 373479 HMDB00655 #<Reference:0x000055ce33274ac8> #<Reference:0x000055ce332748e8> #<Reference:0x000055ce33274730> #<Reference:0x000055ce33274578> #<Reference:0x000055ce33274370> #<Reference:0x000055ce33274140>