Aeruginoguanidine 98-B
TL;DR: Aeruginoguanidine 98-B (CAS 167289-59-0) is a chemical compound with molecular formula C34H59N9O14S3 and molecular weight 913.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(1R,2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-[[N'-[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]pentanoyl]amino]-1-sulfooxypropyl]-2-(sulfooxymethyl)phenyl] hydrogen sulfate
Also Known As: Aeruginoguanidine 98B, Aeruginoguanidine 98-B, J1.808.722G, (2S)-N-Methyl-N-[(1S)-1-[[(1R,2R)-1-methyl-2-(sulfooxy)-2-[3-(sulfooxymethyl)-4-(sulfooxy)phenyl]ethyl]carbamoyl]-4-guanidinobutyl]-2-(methylamino)-5-[3-[(2Z)-3,7-dimethyl-2,6-octadienyl]guanidino]pentanamide, (4-((1R,2R)-2-(((2S)-5-(diaminomethylideneamino)-2-(((2S)-5-((N'-((2Z)-3,7-dimethylocta-2,6-dienyl)carbamimidoyl)amino)-2-(methylamino)pentanoyl)-methylamino)pentanoyl)amino)-1-sulfooxypropyl)-2-(sulfooxymethyl)phenyl) hydrogen sulfate
| Molecular Formula | C34H59N9O14S3 |
|---|---|
| Molecular Weight | 913.33 g/mol |
| LogP | 0.3986 |
| Topological Polar Surface Area | 367.05 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 27 |
| Exact Mass | 913.33435 |
| Heavy Atoms | 60 |
| Complexity | 2036.8407 |
Chemical Identifiers
| CAS Number | 167289-59-0 |
|---|---|
| SMILES | C[C@H]([C@@H](C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCNC(=NC/C=C(/C)\CCC=C(C)C)N)NC |
Product Overview
Aeruginoguanidine 98-B (CAS 167289-59-0), with molecular formula C34H59N9O14S3 and molecular weight 913.33 g/mol. IUPAC: [4-[(1R,2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-[[N'-[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]pentanoyl]amino]-1-sulfooxypropyl]-2-(sulfooxymethyl)phenyl] hydrogen sulfate.
Chemical Property Profile of Aeruginoguanidine 98-B
Property Insights of Aeruginoguanidine 98-B
The XLogP value of 0.3986 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Aeruginoguanidine 98-B. The TPSA of 367.05 Ų indicates high polarity, suggesting Aeruginoguanidine 98-B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aeruginoguanidine 98-B has 9 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Aeruginoguanidine 98-B?
The CAS number of Aeruginoguanidine 98-B is 167289-59-0.
What is the molecular formula of Aeruginoguanidine 98-B?
The molecular formula of Aeruginoguanidine 98-B is C34H59N9O14S3.
What is the molecular weight of Aeruginoguanidine 98-B?
The molecular weight of Aeruginoguanidine 98-B is 913.33 g/mol.
Where can I buy Aeruginoguanidine 98-B?
You can request a quote for Aeruginoguanidine 98-B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aeruginoguanidine 98-B?
Yes, KEHONG BIO provides custom synthesis services for Aeruginoguanidine 98-B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.