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Chemical structure of Ergolide

GC38637

Ergolide

Also known as [(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate

Ergolide is a sesquiterpene lactone isolated from the dried flowers of Inula Britannica

ChemicalCAS54999-07-4MW306.35FormulaC17H22O5
CAS number
54999-07-4
Molecular weight
306.35
Formula
C17H22O5
Solubility
DMSO： 50 mg/mL (163·21 mM)
InChIKey
JCDZXDWMCKMXFF-MMLVVLEOSA-N
Catalogue number
GC38637
Brand
GLPBIO
Computed properties PubChem CID 185786 · XLogP 1.7 · TPSA 69.7 Ų · H-bond donors 0
XLogP
1.7
TPSA
69.7 Ų
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
22

SMILES C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2

Computed descriptors from PubChem (CID 185786), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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