3-Tridecylhexadecanoic Acid - CAS 180476-36-2

Technical Data

IUPAC Name:	3-tridecylhexadecanoic acid
Description:	3-Tridecylhexadecanoic Acid is a derivative of 14-Heptacosanone (H268520). It is used in the development of Vizantin (an immunostimulant) and displays cytotoxic activity toward Vero cells.
Molecular Weight:	438.77
Molecular Formula:	C29H58O2
Canonical SMILES:	CCCCCCCCCCCCCC(CCCCCCCCCCCCC)CC(=O)O
InChI:	InChI=1S/C29H58O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(27-29(30)31)26-24-22-20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,30,31)
InChI Key:	NVVMUWWSJZPFJE-UHFFFAOYSA-N
References:	Yamamoto, Hirofumi., et al. J. Med. Chem., 56(1), 381-385 (2013); Mibu, Nobuko., et al. Heterocycles, 83(2), 385-393 (2011).

Complexity:	327
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	438.44368109
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	438.44368109
Rotatable Bond Count:	26
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	14.1