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Cholesterol-5α,6α-epoxide-d7

CAT: 0804-HY-133971SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133971SSize:1 mg
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Description
Cholesterol-5α,6α-epoxide-d7 is deuterium labeled Cholesterol-5α,6α-epoxide.
CAS Number
127685-38-5
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Purity
99.3
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@]3(C[C@H](CC2)O)[C@@](C[C@]4([H])[C@]1([H])CC[C@]5([C@@]4([H])CC[C@]5([H])[C@H](C)CCCC(C([2H])([2H])[2H])([2H])C([2H])([2H])[2H])C)([H])O3
Molecular Formula
C27H39D7O2
Molecular Weight
409.70
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

5alpha,6alpha-Epoxycholestanol-d7
CAS Number127685-38-5
PubChem CID3247053
IUPAC Name(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
Molecular FormulaC27H46O2
Molecular Weight409.7
XLogP8
Topological Polar Surface Area32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity630
SMILES
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C)C([2H])([2H])[2H]
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1/i1D3,2D3,17D
InChIKey
PRYIJAGAEJZDBO-BXAOGQKHSA-N
Chemical Structure
2D Structure
2D structure of 5alpha,6alpha-Epoxycholestanol-d7
CAS: 127685-38-5
CID: 3247053
Formula: C27H46O2
MW: 409.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight409.7
XLogP38
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass409.393717927
Monoisotopic Mass409.393717927
Topological Polar Surface Area32.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity630
Isotope Atom Count7
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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