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Cholesterol stearate-d6

CAT: 0804-HY-W010695S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W010695S-01Size:1 mg
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Description
Cholesterol stearate-d6 is the deuterium labeled Cholesterol stearate[1].
CAS Number
2692624-28-3
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Purity
99.13
Solubility
Chloroform : 25 mg/mL (ultrasonic; warming)
Smiles
C[C@@]12[C@]3([H])[C@](CC([2H])=C1C([2H])([2H])[C@@](C([2H])([2H])C2)([2H])OC(CCCCCCCCCCCCCCCCC)=O)([H])[C@@]4([H])[C@](CC3)([C@@](CC4)([H])[C@H](C)CCCC(C)C)C
Molecular Formula
C45H74D6O2
Molecular Weight
659.15
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
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

Cholesteryl-2,2,3,4,4,6-d6 Octadecanoate
CAS Number2692624-28-3
PubChem CID163322663
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] octadecanoate
Molecular FormulaC45H80O2
Molecular Weight659.2
XLogP17.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count23
Heavy Atom Count47
Formal Charge0
Complexity934
SMILES
[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])OC(=O)CCCCCCCCCCCCCCCCC)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1/i26D,30D2,34D2,38D
InChIKey
XHRPOTDGOASDJS-WWDJCYRQSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl-2,2,3,4,4,6-d6 Octadecanoate
CAS: 2692624-28-3
CID: 163322663
Formula: C45H80O2
MW: 659.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight659.2
XLogP317.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count23
Exact Mass658.65349227
Monoisotopic Mass658.65349227
Topological Polar Surface Area26.3 Ų
Heavy Atom Count47
Formal Charge0
Complexity934
Isotope Atom Count6
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
469350α-Cholesterol-d6
TRC-C432502-5MGCholesterol-d6
TMID-0225-01Cholesterol-d6-1
AR-C02611-0127-Hydroxy Cholesterol-d6
16014025-Hydroxy Cholesterol-d6
AR-C07299-0125-Hydroxy-Cholesterol-d6
006796Cholesterol-d6 discontinued. See 268935
FC29445-01Cholesterol-2,2,3,4,4,6-d6
TRC-H825762-75MG25-Hydroxy-cholesterol 3-Sulfate Ester Sodium Salt-d6
MBS3920088Cholesteryl Stearate-d6

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