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Chemical structure of Epiequisetin

GC40224

Epiequisetin

Also known as (3Z,5R)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione

Epiequisetin is a fungal metabolite and an epimer of equisetin

ChemicalCAS255377-45-8MW373.5FormulaC22H31NO4
CAS number
255377-45-8
Molecular weight
373.5
Formula
C22H31NO4
Solubility
Soluble in DMSO
InChIKey
QNQBPPQLRODXET-KGJPDOCNSA-N
Catalogue number
GC40224
Brand
GLPBIO
Computed properties PubChem CID 54717228 · XLogP 4.1 · TPSA 77.8 Ų · H-bond donors 2
XLogP
4.1
TPSA
77.8 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
27

SMILES C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\C(=O)[C@H](N(C3=O)C)CO)/O)C

Computed descriptors from PubChem (CID 54717228), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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