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Cholesterol Impurity 34

CAT: 1596-AR-C07321-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAS Number
16711-66-3
Synonyms
(3S,8S,9S,10R,13R,14S,17R) -10,13-Dimethyl-17- ((R) -6-methylheptan-2-yl) -2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl (Z) -hexadec-9-enoate; Cholesteryl Palmitoleate
Molecular Formula
C43H74O2
Molecular Weight
623.06
API Name
Cholesterol

Chemical Information

Cholesteryl palmitoleate

Cholesteryl palmitoleate is a cholesterol ester obtained by the formal condensation of cholesterol with palmitoleic acid. It has a role as a mouse metabolite. It is functionally related to a palmitoleic acid.

CAS Number16711-66-3
PubChem CID13828666
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate
Molecular FormulaC43H74O2
Molecular Weight623.0
XLogP15.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count20
Heavy Atom Count45
Formal Charge0
Complexity945
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
InChIKey
HODJWNWCVNUPAQ-XDOSKZMUSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl palmitoleate
CAS: 16711-66-3
CID: 13828666
Formula: C43H74O2
MW: 623.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.0
XLogP315.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count20
Exact Mass622.56888160
Monoisotopic Mass622.56888160
Topological Polar Surface Area26.3 Ų
Heavy Atom Count45
Formal Charge0
Complexity945
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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