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Chemical structure of 3-Deoxyaconitine

GC35108

3-Deoxyaconitine

Also known as [(2S,3R,4R,5S,6S,7S,8R,13S,17R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

3-Deoxyaconitine a diterpenoid alkaloid, is a sodium channel activator

ChemicalCAS3175-95-9MW629.74FormulaC34H47NO10
CAS number
3175-95-9
Molecular weight
629.74
Formula
C34H47NO10
Solubility
DMSO ： 50 mg/mL (79·40 mM; Need ultrasonic)
InChIKey
PHASMOUKYDUAOZ-GWGMZENKSA-N
Catalogue number
GC35108
Brand
GLPBIO
Computed properties PubChem CID 24883594 · XLogP 1.3 · TPSA 133 Ų · H-bond donors 2
XLogP
1.3
TPSA
133 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
11
Heavy atoms
45

SMILES CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC

Computed descriptors from PubChem (CID 24883594), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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