Cacotheline
TL;DR: Cacotheline (CAS 561-20-6) is a chemical compound with molecular formula C21H21N3O7 and molecular weight 427.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid
Also Known As: Cacotheline, Cacotheline monohydrate, KACOTHELINE, CACOTHELINE [MI], CACOTHELINE 1G
| Molecular Formula | C21H21N3O7 |
|---|---|
| Molecular Weight | 427.14 g/mol |
| LogP | -3.1 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 2 |
| Exact Mass | 427.13794 |
| Heavy Atoms | 31 |
| Complexity | 1050.0 |
Chemical Identifiers
| CAS Number | 561-20-6 |
|---|---|
| SMILES | C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O |
| InChIKey | IVEMPCACOMNRGI-OFDJEBHLSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Cacotheline (CAS 561-20-6), with molecular formula C21H21N3O7 and molecular weight 427.14 g/mol. IUPAC: 2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid.
Chemical Property Profile of Cacotheline
Property Insights of Cacotheline
The XLogP value of -3.1 indicates that Cacotheline is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 142.0 Ų indicates high polarity, suggesting Cacotheline may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cacotheline has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cacotheline?
The CAS number of Cacotheline is 561-20-6.
What is the molecular formula of Cacotheline?
The molecular formula of Cacotheline is C21H21N3O7.
What is the molecular weight of Cacotheline?
The molecular weight of Cacotheline is 427.14 g/mol.
Where can I buy Cacotheline?
You can request a quote for Cacotheline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cacotheline?
Yes, KEHONG BIO provides custom synthesis services for Cacotheline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.