Atosiban
TL;DR: Atosiban (CAS 90779-71-8) is a chemical compound with molecular formula C43H67N11O12S2 and molecular weight 993.44 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,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
Also Known As: Atosiban, Tractocile, Antocin, tractocil, Antocin II
| Molecular Formula | C43H67N11O12S2 |
|---|---|
| Molecular Weight | 993.44 g/mol |
| LogP | -3.0446 |
| Topological Polar Surface Area | 365.67 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 18 |
| Exact Mass | 993.4412 |
| Heavy Atoms | 68 |
| Complexity | 1945.7003 |
Chemical Identifiers
| CAS Number | 90779-71-8 |
|---|---|
| SMILES | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O |
Product Overview
Atosiban (CAS 90779-71-8), with molecular formula C43H67N11O12S2 and molecular weight 993.44 g/mol. IUPAC: (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,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.
Chemical Property Profile of Atosiban
Property Insights of Atosiban
The XLogP value of -3.0446 indicates that Atosiban is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 365.67 Ų indicates high polarity, suggesting Atosiban may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Atosiban has 11 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Atosiban?
The CAS number of Atosiban is 90779-71-8.
What is the molecular formula of Atosiban?
The molecular formula of Atosiban is C43H67N11O12S2.
What is the molecular weight of Atosiban?
The molecular weight of Atosiban is 993.44 g/mol.
Where can I buy Atosiban?
You can request a quote for Atosiban directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Atosiban?
Yes, KEHONG BIO provides custom synthesis services for Atosiban and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.