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Chemical structure of Kahweol

GC40573

Kahweol

Also known as (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

Kahweol is a natural diterpene that is isolated from coffee beans

ChemicalCAS6894-43-5MW314.4FormulaC20H26O3
CAS number
6894-43-5
Molecular weight
314.4
Formula
C20H26O3
Solubility
DMF： 5 mg/ml,DMSO： 3 mg/ml,Ethanol： 5 mg/ml,Ethanol：PBS (pH7·2)(1：50)： 0·02 mg/ml
InChIKey
JEKMKNDURXDJAD-HWUKTEKMSA-N
Catalogue number
GC40573
Brand
GLPBIO
Computed properties PubChem CID 114778 · XLogP 3.4 · TPSA 53.6 Ų · H-bond donors 2
XLogP
3.4
TPSA
53.6 Ų
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
23

SMILES C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3

Computed descriptors from PubChem (CID 114778), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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