1.0 2016-09-30 23:25:10 UTC 2020-04-22 15:18:20 UTC BMDB0006721 BMDB06721 5,6-trans-25-Hydroxyvitamin D3 (3b,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol (3beta,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol 25-Hydroxy-5,6-trans-cholecalciferol 25-Hydroxy-5,6-trans-vitamin D3 5,6-trans-25-Hydroxycholecalciferol C27H44O2 400.6371 400.334130652 (1R,3E)-3-{2-[(1R,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol 5,6-trans-25-hydroxyvitamin D3 36149-00-5 C[C@H](CCCC(O)(C)C)[C@H]1CCC2([H])\C(CCC[C@]12C)=C/C=C1\C[C@H](O)CCC1=C InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11-,22-12+/t20-,23-,24-,25?,27-/m1/s1 JWUBBDSIWDLEOM-ZMHTYULMSA-N belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Tertiary alcohols Triterpenoids Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol Triterpenoid Aliphatic homopolycyclic compounds Solid logp 6.71 ALOGPS logs -5.26 ALOGPS logp 5.65 ChemAxon pka_strongest_acidic 18.38 ChemAxon pka_strongest_basic -0.98 ChemAxon iupac (1R,3E)-3-{2-[(1R,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol ChemAxon average_mass 400.6371 ChemAxon mono_mass 400.334130652 ChemAxon smiles C[C@H](CCCC(O)(C)C)[C@H]1CCC2([H])\C(CCC[C@]12C)=C/C=C1\C[C@H](O)CCC1=C ChemAxon formula C27H44O2 ChemAxon inchi InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11-,22-12+/t20-,23-,24-,25?,27-/m1/s1 ChemAxon inchikey JWUBBDSIWDLEOM-ZMHTYULMSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 125.06 ChemAxon polarizability 50.26 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 20181 Specdb::CMs 39063 Specdb::CMs 146928 Specdb::MsMs 310957 Specdb::MsMs 310958 Specdb::MsMs 310959 Specdb::MsMs 355828 Specdb::MsMs 355829 Specdb::MsMs 355830 Specdb::MsMs 2298220 Specdb::MsMs 2298221 Specdb::MsMs 2298222 Specdb::MsMs 2637022 Specdb::MsMs 2637023 Specdb::MsMs 2637024 53477885 FDB024039 35016022 145212 Andrews, David R.; Barton, Derek H. R.; Hesse, Robert H.; Pechet, Maurice M. Synthesis of 25-hydroxy- and 1a,25-dihydroxy vitamin D3 from vitamin D2 (calciferol). Journal of Organic Chemistry (1986), 51(25), 4819-28.