1.0 2016-09-30 23:07:13 UTC 2020-04-22 15:13:06 UTC BMDB0003990 BMDB03990 3b,5a,6b-Cholestanetriol 3beta,5alpha,6beta-Cholestanetriol 3beta,5alpha,6beta-Trihydroxycholestane Cholestane-3-beta,5-alpha,6-beta-triol Cholestane-3beta-5alpha,6beta-triol 3Β,5α,6β-cholestanetriol 3b,5a,6b-Trihydroxycholestane 3Β,5α,6β-trihydroxycholestane Cholestane-3-b,5-a,6-b-triol Cholestane-3-β,5-α,6-β-triol Cholestane-3b-5a,6b-triol Cholestane-3β-5α,6β-triol Cholestane-3,5,6-triol Cholestane-3,5,6-triol, (3beta, 6beta)-isomer Cholestane-3,5,6-triol, (3beta)-isomer Cholestane-3,5,6-triol, (3beta, 5alpha, 6alpha)-isomer Cholestane-3,5,6-triol, (3beta, 5alpha, 6beta)-isomer 5alpha-Cholestane-3beta,5,6beta-triol Cholestane-3 beta,5 alpha,6 beta-triol Cholestane-3,5,6-triol, (3beta, 5beta, 6beta)-isomer 5-alpha,6-beta-Dihydroxycholestanol 5alpha,6beta-Dihydroxycholestanol Cholesta-3beta,5alpha,6beta-triol Cholestane-3beta,5alpha,6beta-triol CT 3b,5a,6b-Cholestanetriol 5a,6b-Dihydroxycholestanol 5Α,6β-dihydroxycholestanol C27H48O3 420.6682 420.360345402 (1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol cholestane-3β,5α,6β-triol 1253-84-5 [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 YMMFNKXZULYSOQ-RUXQDQFYSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 3-beta-hydroxysteroids 6-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Polyols Secondary alcohols Tertiary alcohols 3-beta-hydroxysteroid 3-hydroxysteroid 5-hydroxysteroid 6-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Tertiary alcohol Aliphatic homopolycyclic compounds 3beta-hydroxy steroid 5alpha-hydroxy steroid 6beta-hydroxy steroid Cholesterol and derivatives Solid logp 5.11 ALOGPS logs -5.36 ALOGPS logp 5.21 ChemAxon pka_strongest_acidic 13.29 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol ChemAxon average_mass 420.6682 ChemAxon mono_mass 420.360345402 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C ChemAxon formula C27H48O3 ChemAxon inchi InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 ChemAxon inchikey YMMFNKXZULYSOQ-RUXQDQFYSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 122.61 ChemAxon polarizability 52.7 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 3 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 16909 Specdb::CMs 38683 Specdb::CMs 136703 Specdb::CMs 144437 Specdb::MsMs 303403 Specdb::MsMs 303404 Specdb::MsMs 303405 Specdb::MsMs 346333 Specdb::MsMs 346334 Specdb::MsMs 346335 Specdb::MsMs 2401847 Specdb::MsMs 2401848 Specdb::MsMs 2401849 Specdb::MsMs 2533980 Specdb::MsMs 2533981 Specdb::MsMs 2533982 C05425 82619 5326793 FDB023279 28082 Fieser, Louis F.; Rajagopalan, Srinivasa. Selective oxidation with N-bromosuccinimide. II. Cholestane-3b,5a,6b-triol. Journal of the American Chemical Society (1949), 71 3938-41.