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VD3-D6

CAT: 0931-T13291-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T13291-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
118584-54-6
Target
Vitamin, Endogenous Metabolite, Antibacterial
Related Pathways
Microbiology/Virology, Metabolism
Bioactivity
VD3-D6 is the deuterated form of Vitamin D3; tools for determination of Vitamin D3 metabolites in human serum.
Smiles
[H][C@@]12CC[C@H]([C@H](C)CCCC(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C
Molecular Formula
C27H44O
Molecular Weight
390.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Vitamin D3-d6
CAS Number118584-54-6
PubChem CID66577030
IUPAC Name(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Molecular FormulaC27H44O
Molecular Weight390.7
XLogP7.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity610
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](CCC3=C)O)C)C([2H])([2H])[2H]
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1/i1D3,2D3
InChIKey
QYSXJUFSXHHAJI-HCXPDEKJSA-N
Chemical Structure
2D Structure
2D structure of Vitamin D3-d6
CAS: 118584-54-6
CID: 66577030
Formula: C27H44O
MW: 390.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.7
XLogP37.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass390.376876498
Monoisotopic Mass390.376876498
Topological Polar Surface Area20.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity610
Isotope Atom Count6
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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