(±)-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

Technical Data

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:	27.7Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	14.8