Bacillibactin
TL;DR: Bacillibactin (CAS 95536-04-2) is a chemical compound with molecular formula C39H42N6O18 and molecular weight 882.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxoethyl]-2,3-dihydroxybenzamide
Also Known As: Corynebactin, Bacillibactin, 9-Gln-beta-lipotropin, beta-Lipotropin, gln(9)-, 9-Glutamine-beta-lipotropin
| Molecular Formula | C39H42N6O18 |
|---|---|
| Molecular Weight | 882.26 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 375.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 12 |
| Exact Mass | 882.25555 |
| Heavy Atoms | 63 |
| Complexity | 1510.0 |
Chemical Identifiers
| CAS Number | 95536-04-2 |
|---|---|
| SMILES | C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O |
| InChIKey | RCQTVEFBFUNTGM-BDVHUIKKSA-N |
Product Overview
Bacillibactin (CAS 95536-04-2), with molecular formula C39H42N6O18 and molecular weight 882.26 g/mol. IUPAC: N-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxoethyl]-2,3-dihydroxybenzamide.
Chemical Property Profile of Bacillibactin
Property Insights of Bacillibactin
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bacillibactin. The TPSA of 375.0 Ų indicates high polarity, suggesting Bacillibactin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bacillibactin has 12 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bacillibactin?
The CAS number of Bacillibactin is 95536-04-2.
What is the molecular formula of Bacillibactin?
The molecular formula of Bacillibactin is C39H42N6O18.
What is the molecular weight of Bacillibactin?
The molecular weight of Bacillibactin is 882.26 g/mol.
Where can I buy Bacillibactin?
You can request a quote for Bacillibactin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bacillibactin?
Yes, KEHONG BIO provides custom synthesis services for Bacillibactin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.