(5E)-1alpha,25-dihydroxyvitamin D3 / (5E)-1alpha,25-dihydroxycholecalciferol
Basic information
- CAS
73837-24-8- Standard SMILES
C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
GMRQFYUYWCNGIN-DRQJEBLXSA-N- Molecular formula
- C27H44O3
- Average molar mass
- 416.6 g/mol
- Monoisotopic mass
- 416.32904526
Overview
See also: Calcitriol (annotation moved to).
Names & identifiers
- Preferred name
- (5E)-1alpha,25-dihydroxyvitamin D3 / (5E)-1alpha,25-dihydroxycholecalciferol
- IUPAC
- trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- English name
- 5-{2-[1-(5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol
- Molecular formula
- C27H44O3
- Molecular weight
- 416.64
Names & synonyms
(5E,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol(5E)-1alpha,25-dihydroxyvitamin D3 / (5E)-1alpha,25-dihydroxycholecalciferolRefChem:1050607trans-Calcitriol73837-24-8Calcitriol Impurities A5,6-trans-Calcitriol1,25-Dihydroxy-5,6-trans-vitamin D3I1L29CLX3CCalcitriol EP Impurity A(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol(5E)-1alpha,25-dihydroxyvitamin D3
Show more names
1,25-Dihydrox5,6-trans-CalcitrioVitamin D5 InjectionCalcitriol impurity AInterMediate of CalcitriolN-1 intermediate of calcitrol5,6-trans-1a,25-Dihydroxyvitamin D3
1,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,7aS)-octahydro-1-((1R)-5-hydroxy-1,5-dimethylhexyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5E)-1alpha,25-Dihydroxy-5,6-trans-vitamin D35,6-trans CalcitriolUNII-I1L29CLX3CCalcitriol impurity A [EP]5,6-trans-1alpha,25-Dihydroxyvitamin D3NCGC00161327-04CalcitriolImpuritiesA
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 688
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Physicochemical properties
- Boiling point
- 565 · 565.0±50.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 14.43 · 14.43±0.40(Predicted)
- form
- Solid
- color
- White to Pale Yellow
- Stability
- Light Sensitive, Temperature Sensitive
- FDA UNII
- 1 L29CLX3C · I1L29CLX3C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesAn impurity of Calcitriol (C144500). The trans isomer of Calcitriol.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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