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Chemical structure of Beiwutine

GC60631

Beiwutine

Also known as [(2S,3S,4R,5R,6S,7S,8S,13R,14R,16S,17R,18R)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Beiwutine (10-Hydroxy mesaconitine) is a diester diterpenoid alkaloid

ChemicalCAS76918-93-9MW647.71FormulaC33H45NO12
CAS number
76918-93-9
Molecular weight
647.71
Formula
C33H45NO12
Solubility
DMSO ： 100 mg/mL (154·39 mM; Need ultrasonic)
InChIKey
GPTAWZLFSGYZGC-KMCXPBINSA-N
Catalogue number
GC60631
Brand
GLPBIO
Computed properties PubChem CID 78358536 · XLogP -1.1 · TPSA 174 Ų · H-bond donors 4
XLogP
-1.1
TPSA
174 Ų
H-bond donors
4
H-bond acceptors
13
Rotatable bonds
10
Heavy atoms
46

SMILES CC(=O)O[C@]12[C@H]3[C@H]([C@](C[C@]3(C45[C@H](C[C@H]([C@@]6([C@H]4[C@H](C1C5N(C6)C)OC)COC)O)OC)O)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7

Computed descriptors from PubChem (CID 78358536), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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