β-Sitosterol-d7 (Mixture of Diastereomers) is the deuterium labelled form of β-Sitosterol (Mixture of Diastereomers).

Physicochemical Properties

Molecular Formula	C29H50O
Molecular Weight	421.75
Exact Mass	421.43
CAS #	2260669-28-9
PubChem CID	57347730
Appearance	White to off-white solid powder
LogP	9.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Heavy Atom Count	30
Complexity	634
Defined Atom Stereocenter Count	8
SMILES	[C@H]1(CC2=CC[C@]3([H])[C@@]([H])([C@]2(CC1)C)CC[C@]1([C@@]3([H])CC[C@]1([H])[C@@H](CCC(C(C([2H])([2H])[2H])([2H])C([2H])([2H])[2H])CC)C)C)O
InChi Key	KZJWDPNRJALLNS-GNYYFJBRSA-N
InChi Code	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1/i2D3,3D3,19D
Chemical Name	(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-5-ethyl-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
References	[1]. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216.

Solubility Data

Solubility (In Vitro)

THF: 50 mg/mL (118.55 mM) Ethanol: 16.67 mg/mL (39.53 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (2.37 mM) (saturation unknown) in 10% EtOH + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.0 mg/mL clear EtOH + stock solution to 900 μL of corn oil and mix well.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.3711 mL	11.8554 mL	23.7107 mL
	5 mM	0.4742 mL	2.3711 mL	4.7421 mL
	10 mM	0.2371 mL	1.1855 mL	2.3711 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.