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Chemical structure of Isocrenatoside

GC71954

Isocrenatoside

Also known as [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Isocrenatoside (compound 6) is a cyclic octapeptide and an inhibitor of angiotensin-converting enzyme (ACE)

ChemicalCAS221895-09-6MW622.57FormulaC29H34O15
CAS number
221895-09-6
Molecular weight
622.57
Formula
C29H34O15
InChIKey
FYNJOHBQQZWZTB-WLLRULDYSA-N
Catalogue number
GC71954
Brand
GLPBIO
Computed properties PubChem CID 44559534 · XLogP -0.6 · TPSA 234 Ų · H-bond donors 8
XLogP
-0.6
TPSA
234 Ų
H-bond donors
8
H-bond acceptors
15
Rotatable bonds
8
Heavy atoms
44

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]3[C@@H]2O[C@H](CO3)C4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O

Computed descriptors from PubChem (CID 44559534), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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