Fmoc-L-Asn(beta-D-GlcNAc(Ac)3)-OH (Fmoc-Asn(Ac3AcNH-beta-Glc)-OH) may be utilized in the synthesis/preparation of fluorosilicone receptor (SiFA) octreotate analogues. SiFA-octreotate analogues serve as tumor imaging agents and are effective tools for studying positron emission tomography (PET).

Physicochemical Properties

Molecular Formula	C33H37N3O13
Molecular Weight	683.66
Exact Mass	683.233
CAS #	131287-39-3
PubChem CID	10604596
Appearance	White to off-white solid powder
LogP	2.313
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	16
Heavy Atom Count	49
Complexity	1240
Defined Atom Stereocenter Count	6
SMILES	CC(N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O[C@H]1NC(C[C@H](NC(OCC2C3=CC=CC=C3C4=CC=CC=C42)=O)C(O)=O)=O)COC(C)=O)=O
InChi Key	QOACISSHGAAMLK-MJCYOTSPSA-N
InChi Code	InChI=1S/C33H37N3O13/c1-16(37)34-28-30(48-19(4)40)29(47-18(3)39)26(15-45-17(2)38)49-31(28)36-27(41)13-25(32(42)43)35-33(44)46-14-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-26,28-31H,13-15H2,1-4H3,(H,34,37)(H,35,44)(H,36,41)(H,42,43)/t25-,26+,28+,29+,30+,31+/m0/s1
Chemical Name	(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
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

References

[1]. One-step ¹⁸F-labeling of carbohydrate-conjugated octreotate-derivatives containing a silicon-fluoride-acceptor (SiFA): in vitro and in vivo evaluation as tumor imaging agents for positron emission tomography (PET). Bioconjug Chem. 2010;21(12):2289-2296.

Solubility Data

Solubility (In Vitro)

DMSO: 125 mg/mL (182.84 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (3.04 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (3.04 mM) (saturation unknown) in 10% DMSO + 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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.4627 mL	7.3136 mL	14.6272 mL
	5 mM	0.2925 mL	1.4627 mL	2.9254 mL
	10 mM	0.1463 mL	0.7314 mL	1.4627 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.