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Cholesteryl 11-eicosenoate

CAT: 0804-HY-113436-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-113436-01Size:10 mg
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Description
Cholesteryl 11-eicosenoate is an ester product.
CAS Number
70832-37-0
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/cholesteryl-11-eicosenoate.html
Purity
99
Smiles
C[C@@]12-;@[C@]3([H])-;@[C@](-;@C-;@C=;@C-;@1-;@C-;@[C@@H](OC(CCCCCCCCC/C=C\CCCCCCCC)=O)-;@C-;@C-;@2)([H])-;@[C@@]4([H])-;@[C@@](C)(-;@[C@]([C@H](C)CCCC(C)C)([H])-;@C-;@C-;@4)-;@C-;@C-;@3
Molecular Formula
C47H82O2
Molecular Weight
679.15
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Cholesteryl 11-eicosenoate
CAS Number70832-37-0
PubChem CID90476540
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] (E)-icos-11-enoate
Molecular FormulaC47H82O2
Molecular Weight679.2
XLogP17.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count24
Heavy Atom Count49
Formal Charge0
Complexity1010
SMILES
CCCCCCCC/C=C/CCCCCCCCCC(=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/C47H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14+/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
OWTYWMJVQZQWFH-MFGBHIDYSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl 11-eicosenoate
CAS: 70832-37-0
CID: 90476540
Formula: C47H82O2
MW: 679.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight679.2
XLogP317.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count24
Exact Mass678.63148185
Monoisotopic Mass678.63148185
Topological Polar Surface Area26.3 Ų
Heavy Atom Count49
Formal Charge0
Complexity1010
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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Alternative Products

CatalogName
MBS3920030-01Cholesteryl 11-Eicosenoate
VCA11048Cholesteryl 11,14-eicosadienoate
MBS3920019-01Cholesteryl 11(E)-Vaccenate
MBS3920018-01Cholesteryl 11(Z)-Vaccenate
MBS3920032-01Cholesteryl 11,14,17-Eicosatrienoate
MBS3920034-01Cholesteryl 8,11,14-Eicosatrienoate
TRC-E138055-50MGEthyl 11-Eicosenoate
TRC-M303020-1GMethyl cis-11-Eicosenoate
MBS392597-01Methyl 11 (E)-Eicosenoate
MBS394332-01Ethyl 11(Z)-eicosenoate

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