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35602-69-8

35602-69-8 structural image
Product Name: Cholesteryl stearate
Formula: C45H80O2
Synonyms: 5-Cholesten-3β-yl octadecanoate
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CHEMICAL AND PHYSICAL PROPERTIES

Collision Cross Section 291.9 Ų [M+NH4]+ [CCS Type: TIMS, Method: calibrated with 4 ions from ESI LC/MS tuning mix (Agilent)]

COMPUTED DESCRIPTORS

Molecular Weight 653.1 g/mol
XLogP3 17.5
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 23
Exact Mass 652.61583179 g/mol
Monoisotopic Mass 652.61583179 g/mol
Topological Polar Surface Area 26.3 Ų
Heavy Atom Count 47
Formal Charge 0
Complexity 934
Isotope Atom Count 0
Defined Atom Stereocenter Count 8
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Cholesteryl stearate is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid. It has a role as a mouse metabolite. It is functionally related to an octadecanoic acid.