Diacetylmonocrotaline
TL;DR: Diacetylmonocrotaline (CAS 5422-64-0) is a chemical compound with molecular formula C20H27NO8 and molecular weight 409.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6-acetyloxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl) acetate
Also Known As: Diacetylmonocrotaline, Monocrotaline, diacetate, Monocrotaline, diacetate (ester), Monocrotaline,diacetate (6CI), Monocrotaline, diacetate (6CI)
| Molecular Formula | C20H27NO8 |
|---|---|
| Molecular Weight | 409.17 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 409.17368 |
| Heavy Atoms | 29 |
| Complexity | 776.0 |
Chemical Identifiers
| CAS Number | 5422-64-0 |
|---|---|
| SMILES | CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C |
| InChIKey | QYZUGPWAGWFQNV-UHFFFAOYSA-N |
Product Overview
Diacetylmonocrotaline (CAS 5422-64-0), with molecular formula C20H27NO8 and molecular weight 409.17 g/mol. IUPAC: (6-acetyloxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl) acetate.
Chemical Property Profile of Diacetylmonocrotaline
Property Insights of Diacetylmonocrotaline
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diacetylmonocrotaline. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Diacetylmonocrotaline. Following Lipinski's Rule of Five, Diacetylmonocrotaline has 0 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 Diacetylmonocrotaline?
The CAS number of Diacetylmonocrotaline is 5422-64-0.
What is the molecular formula of Diacetylmonocrotaline?
The molecular formula of Diacetylmonocrotaline is C20H27NO8.
What is the molecular weight of Diacetylmonocrotaline?
The molecular weight of Diacetylmonocrotaline is 409.17 g/mol.
Where can I buy Diacetylmonocrotaline?
You can request a quote for Diacetylmonocrotaline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diacetylmonocrotaline?
Yes, KEHONG BIO provides custom synthesis services for Diacetylmonocrotaline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.