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Chemical structure of Paynantheine

GC44572

Paynantheine

Also known as methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Paynantheine is an alkaloid of the herbal drug M

ChemicalCAS4697-66-9MW396.5FormulaC23H28N2O4
CAS number
4697-66-9
Molecular weight
396.5
Formula
C23H28N2O4
Solubility
DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml,Ethanol:PBS (pH7·2) (1:7): 0·125 mg/ml
InChIKey
JGZKIGWXPPFMRG-CYSPOEIOSA-N
Catalogue number
GC44572
Brand
GLPBIO
Computed properties PubChem CID 3037629 · XLogP 3.2 · TPSA 63.8 Ų · H-bond donors 1
XLogP
3.2
TPSA
63.8 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
29

SMILES CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC

Computed descriptors from PubChem (CID 3037629), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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