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Chemical structure of N-Acetyloxytocin

GC63093

N-Acetyloxytocin

Also known as (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-acetamido-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

N-Acetyloxytocin is isolated and characterized in the neurointermediate lobe of the rat pituitary (NIL) and their presence in several brain areas of the rat

ChemicalCAS10551-48-1MW1049.22FormulaC45H68N12O13S2
CAS number
10551-48-1
Molecular weight
1049.22
Formula
C45H68N12O13S2
Solubility
DMSO ： ≥ 50 mg/mL (47·65 mM)
InChIKey
RROMYFJBCBPTNU-RANNHORISA-N
Catalogue number
GC63093
Brand
GLPBIO
Computed properties PubChem CID 118136951 · XLogP -2.3 · TPSA 453 Ų · H-bond donors 12
XLogP
-2.3
TPSA
453 Ų
H-bond donors
12
H-bond acceptors
15
Rotatable bonds
18
Heavy atoms
72

SMILES CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)NC(=O)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

Computed descriptors from PubChem (CID 118136951), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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