Dehydromonocrotaline
TL;DR: Dehydromonocrotaline (CAS 23291-96-5) is a chemical compound with molecular formula C16H21NO6 and molecular weight 323.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,4R,5R,6R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadeca-10(16),11-diene-3,7-dione
Also Known As: Dehydromonocrotaline, Monocrotaline pyrrole, 3,8-Didehydromonocrotaline, Dehydro Monocrotaline, Dehydro Monocrotaline, 90%
| Molecular Formula | C16H21NO6 |
|---|---|
| Molecular Weight | 323.14 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 98.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 0 |
| Exact Mass | 323.1369 |
| Heavy Atoms | 23 |
| Complexity | 525.0 |
Chemical Identifiers
| CAS Number | 23291-96-5 |
|---|---|
| SMILES | C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3 |
| InChIKey | ZONSVLURFASOJK-LLAGZRPASA-N |
Product Overview
Dehydromonocrotaline (CAS 23291-96-5), with molecular formula C16H21NO6 and molecular weight 323.14 g/mol. IUPAC: (1R,4R,5R,6R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadeca-10(16),11-diene-3,7-dione.
Chemical Property Profile of Dehydromonocrotaline
Property Insights of Dehydromonocrotaline
The XLogP value of -0.4 indicates that Dehydromonocrotaline is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 98.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dehydromonocrotaline. Following Lipinski's Rule of Five, Dehydromonocrotaline has 2 hydrogen bond donor(s) and 6 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 Dehydromonocrotaline?
The CAS number of Dehydromonocrotaline is 23291-96-5.
What is the molecular formula of Dehydromonocrotaline?
The molecular formula of Dehydromonocrotaline is C16H21NO6.
What is the molecular weight of Dehydromonocrotaline?
The molecular weight of Dehydromonocrotaline is 323.14 g/mol.
Where can I buy Dehydromonocrotaline?
You can request a quote for Dehydromonocrotaline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dehydromonocrotaline?
Yes, KEHONG BIO provides custom synthesis services for Dehydromonocrotaline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.