1.0 2016-09-30 23:20:34 UTC 2020-04-22 15:16:58 UTC BMDB0006225 BMDB06225 Ercalcitriol 1,25-Dihydroxycalciferol 1,25-Dihydroxyergocalciferol 1,25-Dihydroxyvitamin D2 1alpha,25-Dihydroxycalciferol 1alpha,25-Dihydroxyergocalciferol 1a,25-Dihydroxycalciferol 1Α,25-dihydroxycalciferol 1a,25-Dihydroxyergocalciferol 1Α,25-dihydroxyergocalciferol 1a,25-Dihydroxyvitamin D2 / 1a,,25-dihydroxyergocalciferol 1Α,25-dihydroxyvitamin D2 / 1α,,25-dihydroxyergocalciferol 1 alpha,25-Dihydroxyvitamin D2 1,25-Dihydroxyergocalciferol, (1alpha,3beta,5Z,7E,22E)-isomer 1,25-(OH)2D2 Ercalcitriol 1a,25-Dihydroxyvitamin D2 1Α,25-dihydroxyvitamin D2 C28H44O3 428.6472 428.329045274 (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol 60133-18-8 C[C@H](\C=C\[C@H](C)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1 ZGLHBRQAEXKACO-XJRQOBMKSA-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 Vitamin D2 and derivatives hydroxycalciol seco-ergostane vitamin D Solid logp 5.45 ALOGPS logs -4.79 ALOGPS logp 4.35 ChemAxon pka_strongest_acidic 14.39 ChemAxon pka_strongest_basic -1 ChemAxon iupac (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol ChemAxon average_mass 428.6472 ChemAxon mono_mass 428.329045274 ChemAxon smiles C[C@H](\C=C\[C@H](C)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C ChemAxon formula C28H44O3 ChemAxon inchi InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1 ChemAxon inchikey ZGLHBRQAEXKACO-XJRQOBMKSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 132.12 ChemAxon polarizability 52.28 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 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 304714 Specdb::MsMs 304715 Specdb::MsMs 304716 Specdb::MsMs 348001 Specdb::MsMs 348002 Specdb::MsMs 348003 Specdb::MsMs 2276298 Specdb::MsMs 2276299 Specdb::MsMs 2276300 Specdb::MsMs 3092272 Specdb::MsMs 3092273 Specdb::MsMs 3092274 Specdb::CMs 17502 Specdb::CMs 38971 Specdb::CMs 153239 FDB023845 9547243 86320 Sicinski, Rafal R.; Tanaka, Yoko; Schnoes, Heinrich K.; DeLuca, Hector F. Synthesis of 1a, 25-dihydroxyvitamin D2, its 24 epimer and related isomers, and their binding affinity for the 1,25-dihydroxyvitamin D3 receptor. Bioorganic Chemistry (1985), 13(2), 158-69.