Mycobactin S
TL;DR: Mycobactin S (CAS 26769-11-9) is a chemical compound with molecular formula C44H69N5O10 and molecular weight 827.50 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy(octadec-2-enoyl)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
Also Known As: Mycobactin S, Mycobactins, [4-[(1-Hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy(octadec-2-enoyl)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate, 4-[(1-Hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl N~6~-hydroxy-N~2~-[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-octadec-2-enoyllysinate, RefChem:926296
| Molecular Formula | C44H69N5O10 |
|---|---|
| Molecular Weight | 827.50 g/mol |
| LogP | 8.6 |
| Topological Polar Surface Area | 207.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 29 |
| Exact Mass | 827.50446 |
| Heavy Atoms | 59 |
| Complexity | 1340.0 |
Chemical Identifiers
| CAS Number | 26769-11-9 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O |
| InChIKey | DQMISKWZRFJSGS-UHFFFAOYSA-N |
Product Overview
Mycobactin S (CAS 26769-11-9), with molecular formula C44H69N5O10 and molecular weight 827.50 g/mol. IUPAC: [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy(octadec-2-enoyl)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate.
Chemical Property Profile of Mycobactin S
Property Insights of Mycobactin S
The XLogP value of 8.6 indicates that Mycobactin S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 207.0 Ų indicates high polarity, suggesting Mycobactin S may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Mycobactin S has 5 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Mycobactin S?
The CAS number of Mycobactin S is 26769-11-9.
What is the molecular formula of Mycobactin S?
The molecular formula of Mycobactin S is C44H69N5O10.
What is the molecular weight of Mycobactin S?
The molecular weight of Mycobactin S is 827.50 g/mol.
Where can I buy Mycobactin S?
You can request a quote for Mycobactin S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Mycobactin S?
Yes, KEHONG BIO provides custom synthesis services for Mycobactin S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.