(±)-1,1',1''-[[3-(Octadecyloxy)-2-(phenylmethoxy)propoxy]methylidyne]trisbenzene - CAS 106972-47-8
Catalog: |
BB076433 |
Product Name: |
(±)-1,1',1''-[[3-(Octadecyloxy)-2-(phenylmethoxy)propoxy]methylidyne]trisbenzene |
CAS: |
106972-47-8 |
Synonyms: |
1,1',1''-[[3-(Octadecyloxy)-2-(phenylmethoxy)propoxy]methylidyne]trisbenzene;((2-(Benzyloxy)-3-(octadecyloxy)propoxy)methanetriyl)tribenzene |
IUPAC Name: | [(3-octadecoxy-2-phenylmethoxypropoxy)-diphenylmethyl]benzene |
Description: | (±)-1,1',1''-[[3-(Octadecyloxy)-2-(phenylmethoxy)propoxy]methylidyne]trisbenzene is an intermediate in the synthesis of 1-O-Octadecyl-2-O-benzyl-rac-glycerol (O235950), used in the synthesis of alkylphospholipids containing modifications of the phosphocholine moiety with antitumor activities. It is also used to prepare platelet activating factor (PAF) antagonists with modified phosphorylcholine moieties. |
Molecular Weight: | 677.03 |
Molecular Formula: | C47H64O3 |
Canonical SMILES: | CCCCCCCCCCCCCCCCCCOCC(COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)OCC4=CC=CC=C4 |
InChI: | InChI=1S/C47H64O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-38-48-40-46(49-39-42-30-21-17-22-31-42)41-50-47(43-32-23-18-24-33-43,44-34-25-19-26-35-44)45-36-27-20-28-37-45/h17-28,30-37,46H,2-16,29,38-41H2,1H3 |
InChI Key: | XMOFHRRSYPDBSC-UHFFFAOYSA-N |
References: | Ukawa, K., et al. Chem. Pharma. Bull., 37, 1249 (1989); Rakatani, M., et al. J. Med. Chem., 32, 56 (1989); Inoue, K., et al. Eur. Pat. Appl. (1988), EP 255366 A2 19880203. |
Complexity: | 713 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 676.4855459 |
Formal Charge: | 0 |
Heavy Atom Count: | 50 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 676.4855459 |
Rotatable Bond Count: | 28 |
Topological Polar Surface Area: | 27.7Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 14.8 |
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