Atosiban (acetate)
Grundinformationen
- CAS
914453-95-5- Standard-SMILES
CC(=O)O.CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1- InChIKey
SVDWBHHCPXTODI-MHZXAHMBSA-N- Summenformel
- C45H71N11O14S2
- Durchschnittliche Molmasse
- 1.054,2 g/mol
- Monoisotopische Masse
- 1.053,46233833
Namen und Bezeichner
- Bevorzugter Name
- Atosiban (acetate)
- IUPAC
- acetic acid;(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
- Englischer Name
- Atosiban Acetate
- Summenformel
- C43H67N11O12S2.C2H4O2
- Molmasse
- 1054.24
Namen und Synonyme
Atosiban (acetate)acetic acid;(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamideTractocile (TN)RW22164 (acetate)Atosiban (acetate) (Standard)HY-17572ARHY-17572ACS-0086333D07475Acetic acid--1-{(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl}-L-prolyl-L-ornithylglycinamide (1/1)Atosiban Acetate(acetate)Atrosiban Acetate (Acetate)
Weitere Namen anzeigen
Atosiban acetate, 10 mM in DMSO1-{[7-(2-Amino-2-oxoethyl)-13-sec-butyl-16-(4-ethoxybenzyl)-10-(1 -hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pent aazacycloicosan-4-yl]carbonyl}prolylornithylglycinamide acetate ( 1:1)
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 454 Ų
- H-Brücken-Donoren
- 12
- H-Brücken-Akzeptoren
- 17
- Frei drehbare Bindungen
- 18
- Schwere Atome
- 72
- Formalladung
- 0
- Komplexität
- 1.810
Physikochemische Eigenschaften
- Schmelzpunkt
- 165 oC · >165oC (dec.)
- storage temp.
- 4 °C · 4°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- Aggregatzustand
- solid
- Farbe
- White to Off-White Solid
- InChIKey
- SVDWBHHCPXTODI-VZTZNKTLNA-N
Chemie und Industrie
Anwendungen
VerwendenAtosiban acetate is a nonapeptide competitive vasopressin/oxytocin receptor antagonist, and is a desamino-oxytocin analogue. Atosiban is the main tocolytic agent and has the potential for spontaneous preterm labor research. As an oxytocin receptor blocker, it has demonstrated significant therapeutic effectiveness in the treatment of experimental endometriosis.
Darstellung
synthetischeAtosiban acetate(914453-95-5) is synthesized through a process called solid-phase peptide synthesis. The Solid phase peptide synthesis of atosiban involves coupling of the amino acid components in sequential manner.The first amino acid is selectively bound to a polymer resin. The amino group is then selectively de-blocked and condensed with the next amino acid. This completed one cycle is then repeated sequentially for coupling of remaining 8 protected amino acids. The protected atosiban is cleaved and de-protected to obtain crude active substance. This crude product is finally purified and the pure product obtained from HPLC purification is desalted and freeze dried to yield pure atosiban acetate.
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