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Ergosteryl palmitate

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Description
Ergosteryl palmitate
CAS Number
3992-98-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
———
Molecular Formula
———
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Ergosteryl palmitate

Ergosteryl palmitate is a ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has a role as a metabolite.

CAS Number3992-98-1
PubChem CID57339245
IUPAC Name[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Molecular FormulaC44H74O2
Molecular Weight635.1
XLogP15.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count20
Heavy Atom Count46
Formal Charge0
Complexity1030
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC=C2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C
InChI
InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1
InChIKey
OJDWINNMESMCGK-NXCSPJMSSA-N
Chemical Structure
2D Structure
2D structure of Ergosteryl palmitate
CAS: 3992-98-1
CID: 57339245
Formula: C44H74O2
MW: 635.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight635.1
XLogP315.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count20
Exact Mass634.56888160
Monoisotopic Mass634.56888160
Topological Polar Surface Area26.3 Ų
Heavy Atom Count46
Formal Charge0
Complexity1030
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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