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Calcitriol-13C5

CAT: 0804-HY-150663SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-150663SSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1α,25-Dihydroxyvitamin D3- (23,24,25,26,27-13C5) solution is the 13C labeled 1α,25-Dihydroxyvitamin D3[1].
CAS Number
2785319-30-2
Product Name Alternative
1,25-Dihydroxyvitamin D3-13C5
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1α-25-dihydroxyvitamin-d3-23-24-25-26-27-13c5-solution.html
Solubility
10 mM in DMSO
Smiles
C=C1[C@H](C[C@@H](C/C1=C/C=C2[C@@]([H])([C@@]3(CCC/2)C)CC[C@@]3([C@@H](C[13CH2][13CH2][13C]([13CH3])(O)[13CH3])C)[H])O)O
Molecular Formula
C22 13C5H44O3
Molecular Weight
421.60
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

[23,24,25,26,27-13C]-1alpha,25-Dihydroxyvitamin D3
CAS Number2785319-30-2
PubChem CID168007175
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-(113C)methyl(4,5,6,7-13C4)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O3
Molecular Weight421.6
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
C[C@H](C[13CH2][13CH2][13C]([13CH3])([13CH3])O)[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
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/i3+1,4+1,6+1,14+1,26+1
InChIKey
GMRQFYUYWCNGIN-BAPMHTSSSA-N
Chemical Structure
2D Structure
2D structure of [23,24,25,26,27-13C]-1alpha,25-Dihydroxyvitamin D3
CAS: 2785319-30-2
CID: 168007175
Formula: C27H44O3
MW: 421.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.6
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass421.34581944
Monoisotopic Mass421.34581944
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
Isotope Atom Count5
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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