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Chemical structure of β-Ergocryptine

GC26807

β-Ergocryptine

Also known as (6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

β-Ergocryptine (β-Ergokryptine) is a new Alkaloid of the Ergotoxine group

ChemicalCAS20315-46-2MW575.7FormulaC32H41N5O5
CAS number
20315-46-2
Molecular weight
575.7
Formula
C32H41N5O5
InChIKey
YYWXOXLDOMRDHW-SDMXVIBFSA-N
Catalogue number
GC26807
Brand
GLPBIO
Computed properties PubChem CID 15586930 · XLogP 2.7 · TPSA 118 Ų · H-bond donors 3
XLogP
2.7
TPSA
118 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
42

SMILES CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

Computed descriptors from PubChem (CID 15586930), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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