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Cholesteryl Hexadecyl Carbonate

CAT: 0127-OR1043558Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1043558Size:500 mg
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CAS Number
15455-87-5
Purity
95%

Chemical Information

Cholesteryl hexadecyl carbonate
CAS Number15455-87-5
PubChem CID17999317
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] hexadecyl carbonate
Molecular FormulaC44H78O3
Molecular Weight655.1
XLogP17.3
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count23
Heavy Atom Count47
Formal Charge0
Complexity938
SMILES
CCCCCCCCCCCCCCCCOC(=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/C44H78O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-46-42(45)47-37-28-30-43(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)44(40,6)31-29-41(38)43/h24,34-35,37-41H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
InChIKey
GCKXFAZCNWKZAW-BFGJSWSOSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl hexadecyl carbonate
CAS: 15455-87-5
CID: 17999317
Formula: C44H78O3
MW: 655.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight655.1
XLogP317.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count23
Exact Mass654.59509635
Monoisotopic Mass654.59509635
Topological Polar Surface Area35.5 Ų
Heavy Atom Count47
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
C20960Cholesteryl hexadecyl carbonate
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sc-294019Cholesteryl Isostearyl Carbonate
C20925-01Cholesteryl furfuryl carbonate
C21080Cholesteryl methyl carbonate
C20930-01Cholesteryl geranyl carbonate
sc-294023Cholesteryl P-Nonylphenyl Carbonate
C20915Cholesteryl ethyl carbonate 95%
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C20908Cholesteryl 2- (2-ethoxyethoxy) ethyl carbonate

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