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Chemical structure of 8-Deacetylyunaconitine

GC76380

8-Deacetylyunaconitine

Also known as [11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

8-Deacetylyunaconitine, a diterpenoid alkaloid, can be found in the root extract of A· forrestii

ChemicalCAS93460-55-0MW617.73FormulaC33H47NO10
CAS number
93460-55-0
Molecular weight
617.73
Formula
C33H47NO10
Solubility
Methanol： 50 mg/mL (80·94 mM; ultrasonic and warming and heat to 60°C)
InChIKey
DHVYLCVNTWPXSI-UHFFFAOYSA-N
Catalogue number
GC76380
Brand
GLPBIO
Computed properties PubChem CID 14139448 · XLogP 0.6 · TPSA 136 Ų · H-bond donors 3
XLogP
0.6
TPSA
136 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
10
Heavy atoms
44

SMILES CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC

Computed descriptors from PubChem (CID 14139448), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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