Cemandil
TL;DR: Cemandil (CAS 68779-03-3) is a chemical compound with molecular formula C19H18N6O6S2 and molecular weight 490.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6R,7R)-7-[(2-formyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: Cemandil, EINECS 272-169-0, PDSP1_001577, PDSP2_001561, (6R-(6alpha,7beta))-7-((Formyloxy)phenylacetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
| Molecular Formula | C19H18N6O6S2 |
|---|---|
| Molecular Weight | 490.07 g/mol |
| LogP | -0.3 |
| Topological Polar Surface Area | 207.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 490.07294 |
| Heavy Atoms | 33 |
| Complexity | 838.0 |
Chemical Identifiers
| CAS Number | 68779-03-3 |
|---|---|
| SMILES | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)O |
| InChIKey | RRJHESVQVSRQEX-ZYFOBHMOSA-N |
Product Overview
Cemandil (CAS 68779-03-3), with molecular formula C19H18N6O6S2 and molecular weight 490.07 g/mol. IUPAC: (6R,7R)-7-[(2-formyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Chemical Property Profile of Cemandil
Property Insights of Cemandil
The XLogP value of -0.3 indicates that Cemandil is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 207.0 Ų indicates high polarity, suggesting Cemandil may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cemandil has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cemandil?
The CAS number of Cemandil is 68779-03-3.
What is the molecular formula of Cemandil?
The molecular formula of Cemandil is C19H18N6O6S2.
What is the molecular weight of Cemandil?
The molecular weight of Cemandil is 490.07 g/mol.
Where can I buy Cemandil?
You can request a quote for Cemandil directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cemandil?
Yes, KEHONG BIO provides custom synthesis services for Cemandil and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.