AEROTHIONIN
TL;DR: AEROTHIONIN (CAS 28714-26-3) is a chemical compound with molecular formula C24H26Br4N4O8 and molecular weight 813.85 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7,9-dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Also Known As: AEROTHIONIN, Aerothionine, (+)-aerothionin, NCI60_001482, 1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, N,N'-1,4-butanediylbis(7,9-dibromo-10-hydroxy-8-methoxy-
| Molecular Formula | C24H26Br4N4O8 |
|---|---|
| Molecular Weight | 813.85 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 160.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Exact Mass | 813.8484 |
| Heavy Atoms | 40 |
| Complexity | 1180.0 |
Chemical Identifiers
| CAS Number | 28714-26-3 |
|---|---|
| SMILES | COC1=C(C(C2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)C=C1Br)O)Br |
| InChIKey | BJWQSQOWGBUSFC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
AEROTHIONIN (CAS 28714-26-3), with molecular formula C24H26Br4N4O8 and molecular weight 813.85 g/mol. IUPAC: 7,9-dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.
Chemical Property Profile of AEROTHIONIN
Property Insights of AEROTHIONIN
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AEROTHIONIN. The TPSA of 160.0 Ų indicates high polarity, suggesting AEROTHIONIN may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, AEROTHIONIN has 4 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 AEROTHIONIN?
The CAS number of AEROTHIONIN is 28714-26-3.
What is the molecular formula of AEROTHIONIN?
The molecular formula of AEROTHIONIN is C24H26Br4N4O8.
What is the molecular weight of AEROTHIONIN?
The molecular weight of AEROTHIONIN is 813.85 g/mol.
Where can I buy AEROTHIONIN?
You can request a quote for AEROTHIONIN directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AEROTHIONIN?
Yes, KEHONG BIO provides custom synthesis services for AEROTHIONIN and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.