Barusiban
TL;DR: Barusiban (CAS 285571-64-4) is a chemical compound with molecular formula C40H63N9O8S and molecular weight 829.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Also Known As: Barusiban, Barusiban [INN], barusibanum, FE 200 440, FE200 440
| Molecular Formula | C40H63N9O8S |
|---|---|
| Molecular Weight | 829.45 g/mol |
| LogP | 0.1872 |
| Topological Polar Surface Area | 270.94 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 14 |
| Exact Mass | 829.452 |
| Heavy Atoms | 58 |
| Complexity | 1723.5463 |
Chemical Identifiers
| CAS Number | 285571-64-4 |
|---|---|
| SMILES | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSCCC(=O)N[C@@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C(=O)N(C)[C@@H](CCCN)CO)CC(=O)N)[C@H](C)CC |
Product Overview
Barusiban (CAS 285571-64-4), with molecular formula C40H63N9O8S and molecular weight 829.45 g/mol. IUPAC: (4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.
Chemical Property Profile of Barusiban
Property Insights of Barusiban
The XLogP value of 0.1872 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Barusiban. The TPSA of 270.94 Ų indicates high polarity, suggesting Barusiban may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Barusiban has 9 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Barusiban?
The CAS number of Barusiban is 285571-64-4.
What is the molecular formula of Barusiban?
The molecular formula of Barusiban is C40H63N9O8S.
What is the molecular weight of Barusiban?
The molecular weight of Barusiban is 829.45 g/mol.
Where can I buy Barusiban?
You can request a quote for Barusiban directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Barusiban?
Yes, KEHONG BIO provides custom synthesis services for Barusiban and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.