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Chemical structure of Calycanthine

GC35596

Calycanthine

Also known as 21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene

Calycanthine, the principal alkaloid of the order Calycanthaceae, has been isolated from a species of the genus Psychotria, and is a central nervous system toxin, causing convulsions

ChemicalCAS595-05-1MW346.47FormulaC22H26N4
CAS number
595-05-1
Molecular weight
346.47
Formula
C22H26N4
Solubility
DMSO ： 100 mg/mL (288·63 mM; Need ultrasonic)
InChIKey
XSYCDVWYEVUDKQ-UHFFFAOYSA-N
Catalogue number
GC35596
Brand
GLPBIO
Computed properties PubChem CID 264115 · XLogP 3.9 · TPSA 30.5 Ų · H-bond donors 2
XLogP
3.9
TPSA
30.5 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
0
Heavy atoms
26

SMILES CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C

Computed descriptors from PubChem (CID 264115), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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