1.0 2016-09-30 23:20:36 UTC 2020-04-22 15:16:59 UTC BMDB0006227 BMDB06227 1-a,24R,25-Trihydroxyvitamin D2 (24R)-1alpha,24,25-Trihydroxyergocalciferol (24R)-1alpha,24,25-Trihydroxyvitamin D2 (5Z,7E,22E)-(1S,3R,24R)-9,10-Seco-5,7,10(19),22-ergostatetraene-1,3,24,25-tetrol 1-alpha,24R,25-Trihydroxyvitamin D2 1,24,25-Trihydroxyergocalciferol 1,24,25-Trihydroxyvitamin D2 (24R)-1a,24,25-Trihydroxyvitamin D2 / (24R)-1a,24,25-trihydroxyergocalciferol (24R)-1Α,24,25-trihydroxyvitamin D2 / (24R)-1α,24,25-trihydroxyergocalciferol C28H44O4 444.6466 444.323959896 (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dihydroxy-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,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol C[C@H](\C=C\[C@@](C)(O)C(C)(O)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/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1 KRGCLKZOZQUAFK-ABEKVIRTSA-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 Solid logp 4.40 ALOGPS logs -4.53 ALOGPS logp 3.35 ChemAxon pka_strongest_acidic 13.37 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol ChemAxon average_mass 444.6466 ChemAxon mono_mass 444.323959896 ChemAxon smiles C[C@H](\C=C\[C@@](C)(O)C(C)(O)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 C28H44O4 ChemAxon inchi InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1 ChemAxon inchikey KRGCLKZOZQUAFK-ABEKVIRTSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 133.49 ChemAxon polarizability 52.95 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 4 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 18044 Specdb::CMs 38973 Specdb::CMs 133497 Specdb::CMs 141231 Specdb::MsMs 306010 Specdb::MsMs 306011 Specdb::MsMs 306012 Specdb::MsMs 349534 Specdb::MsMs 349535 Specdb::MsMs 349536 Specdb::MsMs 2446810 Specdb::MsMs 2446811 Specdb::MsMs 2446812 Specdb::MsMs 2516460 Specdb::MsMs 2516461 Specdb::MsMs 2516462 FDB112230 7826193 9547253 2290317