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Chemical structure of Heterophyllin B

GC38168

Heterophyllin B

Also known as (3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone

Heterophyllin B is an active cyclic peptide isolated from Pseudostellaria heterophylla· Heterophyllin B provides a novel strategy for the treatment of esophageal cancer

ChemicalCAS145459-19-4MW778.94FormulaC40H58N8O8
CAS number
145459-19-4
Molecular weight
778.94
Formula
C40H58N8O8
Solubility
Soluble in DMSO
InChIKey
KYAVLJJQNUHRMR-PPLFBOPFSA-N
Catalogue number
GC38168
Brand
GLPBIO
Computed properties PubChem CID 102022989 · XLogP 2.3 · TPSA 206 Ų · H-bond donors 5
XLogP
2.3
TPSA
206 Ų
H-bond donors
5
H-bond acceptors
8
Rotatable bonds
6
Heavy atoms
56

SMILES CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CC(C)C)CC5=CC=CC=C5

Computed descriptors from PubChem (CID 102022989), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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