trans-9-Octadecenyl Phosphocholine - CAS 137052-40-5

Catalog:	BB076431
Product Name:	trans-9-Octadecenyl Phosphocholine
CAS:	137052-40-5
Synonyms:	2-[[Hydroxy[(9E)-9-octadecenyloxy]phosphinyl]oxy]-N,N,N-trimethylethanaminium Inner Salt; (E)-2-[[hydroxy(9-octadecenyloxy)phosphinyl]oxy]-N,N,N-trimethylethanaminium Inner Salt

Technical Data

IUPAC Name:	[(E)-octadec-9-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Description:	trans-9-Octadecenyl phosphocholine is a compound that shows anticancer efficacy in rats bearing primary methylnitrosourea-induced mammary carcinoma. trans-9-Octadecenyl phosphocholine also exhibits potential antifungal and antimicrobial activity.
Molecular Weight:	433.61
Molecular Formula:	C23H48NO4P
Canonical SMILES:	CCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChI:	InChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4/h12-13H,5-11,14-23H2,1-4H3/b13-12+
InChI Key:	SLVOKEOPLJCHCQ-OUKQBFOZSA-N
References:	Berger, M., et al. Cancer Treat. Rev., 17, 143 (1990); Obando, D., et al. Bioorg. Med. Chem., 15, 5158 (2007); Sobottka, S., et al. Int. J. Cancer, 53, 418 (1993).

Complexity:	427
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	433.33209601
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	433.33209601
Rotatable Bond Count:	21
Topological Polar Surface Area:	58.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.9