Isariin
TL;DR: Isariin (CAS 80111-97-3) is a chemical compound with molecular formula C26H45N5O7 and molecular weight 539.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
19-butyl-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Also Known As: Isariin, Isariin D, L-Alanine, N-(3-hydroxy-1-oxoheptyl)glycyl-L-valyl-D-leucyl-L-alanyl-, (5->1)-lactone 5, 19-butyl-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone, 19-Butyl-5,8,11,14,17-pentahydroxy-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one
| Molecular Formula | C26H45N5O7 |
|---|---|
| Molecular Weight | 539.33 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 539.3319 |
| Heavy Atoms | 38 |
| Complexity | 861.0 |
Chemical Identifiers
| CAS Number | 80111-97-3 |
|---|---|
| SMILES | CCCCC1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)C)CC(C)C)C(C)C |
| InChIKey | OMCRYJIAXGEETJ-UHFFFAOYSA-N |
Product Overview
Isariin (CAS 80111-97-3), with molecular formula C26H45N5O7 and molecular weight 539.33 g/mol. IUPAC: 19-butyl-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.
Chemical Property Profile of Isariin
Property Insights of Isariin
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isariin. The TPSA of 172.0 Ų indicates high polarity, suggesting Isariin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Isariin has 5 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isariin?
The CAS number of Isariin is 80111-97-3.
What is the molecular formula of Isariin?
The molecular formula of Isariin is C26H45N5O7.
What is the molecular weight of Isariin?
The molecular weight of Isariin is 539.33 g/mol.
Where can I buy Isariin?
You can request a quote for Isariin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isariin?
Yes, KEHONG BIO provides custom synthesis services for Isariin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.