1.0 2016-09-30 23:27:10 UTC 2020-04-22 15:18:56 UTC BMDB0006886 BMDB06886 7a,12a-Dihydroxy-5a-cholestan-3-one C27H46O3 418.662 418.344695341 (1S,2S,9R,10R,11S,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one (1S,2S,9R,10R,11S,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one [H]C(C)(CCCC(C)C)C1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC([H])(O)[C@]12C InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18?,20?,21-,22-,23+,24?,25-,26-,27+/m0/s1 HHVQPBXBALLUDF-PQEKZGLPSA-N Solid logp 4.73 ALOGPS logs -5.08 ALOGPS logp 5.19 ChemAxon pka_strongest_acidic 19.99 ChemAxon pka_strongest_basic -0.18 ChemAxon iupac (1S,2S,9R,10R,11S,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one ChemAxon average_mass 418.662 ChemAxon mono_mass 418.344695341 ChemAxon smiles [H]C(C)(CCCC(C)C)C1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC([H])(O)[C@]12C ChemAxon formula C27H46O3 ChemAxon inchi InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18?,20?,21-,22-,23+,24?,25-,26-,27+/m0/s1 ChemAxon inchikey HHVQPBXBALLUDF-PQEKZGLPSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 121.85 ChemAxon polarizability 51.61 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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 1297795 Specdb::MsMs 1297796 Specdb::MsMs 1297797 Specdb::MsMs 1412410 Specdb::MsMs 1412411 Specdb::MsMs 1412412