monocrotaline
TL;DR: monocrotaline (CAS 36337-52-7) is a chemical compound with molecular formula C16H23NO6 and molecular weight 325.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,4R,5S,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Also Known As: monocrotaline, Crotaline, Monocrotalin, KST-1A4247, NCI-C56462
| Molecular Formula | C16H23NO6 |
|---|---|
| Molecular Weight | 325.15 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 96.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 0 |
| Exact Mass | 325.15253 |
| Heavy Atoms | 23 |
| Complexity | 575.0 |
Chemical Identifiers
| CAS Number | 36337-52-7 |
|---|---|
| SMILES | C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)O)(C)O |
| InChIKey | QVCMHGGNRFRMAD-RKWGGURWSA-N |
Product Overview
monocrotaline (CAS 36337-52-7), with molecular formula C16H23NO6 and molecular weight 325.15 g/mol. IUPAC: (1R,4R,5S,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione.
Chemical Property Profile of monocrotaline
Property Insights of monocrotaline
The XLogP value of -0.7 indicates that monocrotaline is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 96.3 Ų falls within the moderate polarity range, balancing permeability and solubility for monocrotaline. Following Lipinski's Rule of Five, monocrotaline has 2 hydrogen bond donor(s) and 7 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 monocrotaline?
The CAS number of monocrotaline is 36337-52-7.
What is the molecular formula of monocrotaline?
The molecular formula of monocrotaline is C16H23NO6.
What is the molecular weight of monocrotaline?
The molecular weight of monocrotaline is 325.15 g/mol.
Where can I buy monocrotaline?
You can request a quote for monocrotaline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for monocrotaline?
Yes, KEHONG BIO provides custom synthesis services for monocrotaline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.