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Calcitriol-d6

CAT: 0804-HY-76814-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-76814-01Size:1 mg
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Description
Calcitriol-d6 is the deuterium labeled Calcitriol. Calcitriol is the active metabolite of vitamin D3 and an agonist of the vitamin D receptor (VDR) [1][2][3].
CAS Number
78782-99-7
UNSPSC
12352211
Hazard Statement
H225, H319
Target
Isotope-Labeled Compounds; VD/VDR
Type
Isotope-Labeled Compounds
Related Pathways
Others; Vitamin D Related/Nuclear Receptor
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Purity
99.27
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
C=C1/C(C[C@H](C[C@@H]1O)O)=C\C=C2CCC[C@]3(C)[C@@H]([C@@H](CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)C)CC[C@@]/23[H]
Molecular Formula
C27H38D6O3
Molecular Weight
422.67
Precautions
H225, H319
References & Citations
[1]Canalejo, et al. The in vitro effect of calcitriol on parathyroid cell proliferation and apoptosis. J.Am.Soc.Nephrol. 11 1865. Beer and Myrthue (2004) |[2]Nijenhuis, et al. The novel vitamin D analog ZK191784 as an intestine-specific vitamin D antagonist. FASEB J. 2006 20 1589.|[3]Nair SN, et al. A liquid chromatography/electrospray ionization tandem mass spectrometric method for quantification of asiatic acid from plasma: application to pharmacokinetic study in rats. Rapid Commun Mass Spectrom. 2012 Sep 15;26 (17) :1899-908.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Calcitriol-d6

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CAS Number78782-99-7
PubChem CID13019073
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O3
Molecular Weight422.7
XLogP5.1
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity688
SMILES
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)(C([2H])([2H])[2H])O
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1/i3D3,4D3
InChIKey
GMRQFYUYWCNGIN-HLEVXKMQSA-N
Chemical Structure
2D Structure
2D structure of Calcitriol-d6
CAS: 78782-99-7
CID: 13019073
Formula: C27H44O3
MW: 422.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.7
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass422.36670574
Monoisotopic Mass422.36670574
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
Isotope Atom Count6
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-O-06457Calcitriol-d6
MBS386738-01Calcitriol D6
AR-C05820-01Calcitriol EP Impurity B-d6 (epi-Calcitriol-d6)
A11376-1Calcitriol D6 1mg
A11376-50Calcitriol D6 50mg
A11376-5Calcitriol D6 5mg
A11376-10Calcitriol D6 10mg
AR-C05812-01Calcitriol EP Impurity A-d6 (5,6-trans Calcitriol-d6)
sc-49029724-Homo calcitriol-d6
AR-V01543-015,6-trans Calcitriol-d6

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