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Chemical structure of 12-Deoxywithastramonolide

GC18531

12-Deoxywithastramonolide

Also known as (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

12-Deoxywithastramonolide is a withanolide found in W

ChemicalCAS60124-17-6MW470.6FormulaC28H38O6
CAS number
60124-17-6
Molecular weight
470.6
Formula
C28H38O6
Solubility
DMF： 2 mg/ml,DMSO： 0·1 mg/ml,Ethanol： 20 mg/ml,Ethanol：PBS (pH 7·2)(1：2)： 0·3 mg/ml
InChIKey
AWVMHXZWAKRDGG-MEBIVHGNSA-N
Catalogue number
GC18531
Brand
GLPBIO
Computed properties PubChem CID 44576309 · XLogP 4 · TPSA 96.4 Ų · H-bond donors 2
XLogP
4
TPSA
96.4 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
34

SMILES CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)CO

Computed descriptors from PubChem (CID 44576309), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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