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Cholesteryl Erucate

CAT: 0572-TRC-C432560-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432560-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
24516-39-0
Hazard Statement
No Data Available
Smiles
CCCCCCCC\C=C/[CH2](CCCCCCCCC[CH2])C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Molecular Formula
C49H86O2
Molecular Weight
707.21
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Cholesteryl erucate

Cholest-5-en-3b-yl (13Z-docosenoate) is a cholesteryl ester.

CAS Number24516-39-0
PubChem CID16219158
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)-docos-13-enoate
Molecular FormulaC49H86O2
Molecular Weight707.2
XLogP18.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count26
Heavy Atom Count51
Formal Charge0
Complexity1040
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=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/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey
SQHUGNAFKZZXOT-QXAJUEOOSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl erucate
CAS: 24516-39-0
CID: 16219158
Formula: C49H86O2
MW: 707.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight707.2
XLogP318.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count26
Exact Mass706.66278198
Monoisotopic Mass706.66278198
Topological Polar Surface Area26.3 Ų
Heavy Atom Count51
Formal Charge0
Complexity1040
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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HY-133962Cholesteryl erucate
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sc-294550Ethyl erucate
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REFAEE011NFAEE Std Ethyl Erucate Neat - 100MG
HY-W009001-01Cholesteryl chloride
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ZCA89297-01Cholesteryl eicosapentaenoate
YCA02496-01Cholesteryl lignocerate
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