Calcifediol hydrateProduct ingredient for Calcifediol
- Name
- Calcifediol hydrate
- Drug Entry
- Calcifediol
The major circulating metabolite of vitamin D3 (cholecalciferol). It is produced in the liver and is the best indicator of the body's vitamin D stores. It is effective in the treatment of rickets and osteomalacia, both in azotemic and non-azotemic patients. Calcifediol also has mineralizing properties.
- Accession Number
- DBSALT002443
- Structure
Structure for Calcifediol hydrate (DBSALT002443)
- Synonyms
- Calcifediol / Calcifediol monohydrate
- External IDs
- CTAP101 / U-32,070E
- UNII
- P6YZ13C99Q
- CAS Number
- 63283-36-3
- Weight
- Average: 418.662
Monoisotopic: 418.344695341 - Chemical Formula
- C27H46O3
- InChI Key
- WRLFSJXJGJBFJQ-WPUCQFJDSA-N
- InChI
- InChI=1S/C27H44O2.H2O/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;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1
- IUPAC Name
- (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol hydrate
- SMILES
- O.[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O
- External Links
- ChemSpider
- 4945556
- ChEMBL
- CHEMBL3544909
- Predicted Properties
Property Value Source Water Solubility 0.0022 mg/mL ALOGPS logP 6.71 ALOGPS logP 5.65 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 18.38 Chemaxon pKa (Strongest Basic) -0.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 125.06 m3·mol-1 Chemaxon Polarizability 50.24 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon