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Kahweol palmitate

CAT: 0024-sc-204779BSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-204779BSize:500 mg
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CAS Number
81760-45-4

Chemical Information

Kahweol palmitate

active constituent of green coffee bean; enhance glutathione S-transferase activity; RN given refers to (3bS-(3balpha,5abeta,7beta,8beta,10aalpha,10bbeta))-isomer; structure given in first source

CAS Number81760-45-4
PubChem CID133757
IUPAC Name[(4S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl hexadecanoate
Molecular FormulaC36H56O4
Molecular Weight552.8
XLogP11.3
Topological Polar Surface Area59.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count17
Heavy Atom Count40
Formal Charge0
Complexity854
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1(CC23CC[C@@H]4C5=C(C=CC4(C2CCC1C3)C)OC=C5)O
InChI
InChI=1S/C36H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)40-27-36(38)26-35-23-19-30-29-21-24-39-31(29)20-22-34(30,2)32(35)18-17-28(36)25-35/h20-22,24,28,30,32,38H,3-19,23,25-27H2,1-2H3/t28?,30-,32?,34?,35?,36?/m1/s1
InChIKey
UMZARYXKQBKPOL-WDFKVAFYSA-N
Chemical Structure
2D Structure
2D structure of Kahweol palmitate
CAS: 81760-45-4
CID: 133757
Formula: C36H56O4
MW: 552.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.8
XLogP311.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count17
Exact Mass552.41786026
Monoisotopic Mass552.41786026
Topological Polar Surface Area59.7 Ų
Heavy Atom Count40
Formal Charge0
Complexity854
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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