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Chemical structure of Isotoosendanin

GC60955

Isotoosendanin

Also known as [(1S,2S,4R,5S,6S,9S,10S,11R,13R,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

Isotoosendanin is a limonoid that can be isolated from Melia toosendan fruit

ChemicalCAS97871-44-8MW574.62FormulaC30H38O11
CAS number
97871-44-8
Molecular weight
574.62
Formula
C30H38O11
Solubility
DMSO ： 25 mg/mL (43·51 mM; ultrasonic and warming and heat to 60°C)
InChIKey
GEHGAWHOBGXBGC-MIUHORAWSA-N
Catalogue number
GC60955
Brand
GLPBIO
Computed properties PubChem CID 126939 · XLogP 0.5 · TPSA 170 Ų · H-bond donors 3
XLogP
0.5
TPSA
170 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
5
Heavy atoms
41

SMILES CC(=O)O[C@@H]1C[C@@H]([C@@]23COC(C1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@H]4C(=O)C[C@H]5C6=COC=C6)C)OC(=O)C)C)O)C)O)O

Computed descriptors from PubChem (CID 126939), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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