1.0 2016-09-30 22:45:57 UTC 2020-04-22 15:08:12 UTC BMDB0001438 BMDB01438 25-Hydroxyvitamin D2 25-Hydroxycalciferol 25-Hydroxyergocalciferol 25-Hydroxyvitamin D 9,10-Secoergosta-5,7,10(19),22-tetraene-3b,25-diol Ercalcidiol 25 Hydroxycalciferol 9,10-Secoergosta-5,7,10(19),22-tetraene-3 beta,25-diol 25 Hydroxyvitamin D2 25-Hydroxyvitamin D 2 25 Hydroxyvitamin D 2 25 Hydroxyergocalciferol 25-Hydroxyvitamin D2 C28H44O2 412.6478 412.334130652 (1S,3Z)-3-{2-[(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-methylidenecyclohexan-1-ol 25-hydroxyvitamin D 21343-40-8 C[C@H](\C=C\[C@H](C)C(O)(C)C)C1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25?,26+,28-/m1/s1 KJKIIUAXZGLUND-BJWBXCNSSA-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 6.53 ALOGPS logs -5.31 ALOGPS logp 5.66 ChemAxon pka_strongest_acidic 18.38 ChemAxon pka_strongest_basic -0.85 ChemAxon iupac (1S,3Z)-3-{2-[(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-methylidenecyclohexan-1-ol ChemAxon average_mass 412.6478 ChemAxon mono_mass 412.334130652 ChemAxon smiles C[C@H](\C=C\[C@H](C)C(O)(C)C)C1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C ChemAxon formula C28H44O2 ChemAxon inchi InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25?,26+,28-/m1/s1 ChemAxon inchikey KJKIIUAXZGLUND-BJWBXCNSSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 130.65 ChemAxon polarizability 51.25 ChemAxon rotatable_bond_count 5 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 11819 Specdb::CMs 38073 Specdb::CMs 134429 Specdb::CMs 142163 Specdb::MsMs 67227 Specdb::MsMs 67228 Specdb::MsMs 67229 Specdb::MsMs 124983 Specdb::MsMs 124984 Specdb::MsMs 124985 Specdb::MsMs 2821865 Specdb::MsMs 2821866 Specdb::MsMs 2821867 Specdb::MsMs 2857650 Specdb::MsMs 2857651 Specdb::MsMs 2857652 FDB022621 17216121 22833566 2289188 Sardina, F. Javier; Mourino, Antonio; Castedo, Luis. Studies on the synthesis of side-chain hydroxylated metabolites of vitamin D. 2. Stereocontrolled synthesis of 25-hydroxyvitamin D2. Journal of Organic Chemistry (1986), 51(8), 1264-9.