Xml 1
TL;DR: Xml 1 (CAS 172984-38-2) is a chemical compound with molecular formula C34H38N4O10S2 and molecular weight 726.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 6-[[2-[4-hydroxy-3-[2-hydroxy-5-[2-[(2-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenyl]phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Also Known As: XML 1, methyl 6-[[2-[4-hydroxy-3-[2-hydroxy-5-[2-[(2-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenyl]phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6,6'-[(6,6'-dihydroxy[1,1'-biphenyl]-3,3'-diyl)bis[(1-oxo-2,1-ethanediyl)imino]]bis[3,3-dimethyl-7-oxo-,dimethyl ester, [2S-[2a,5a,6b(2'R*,5'S*,6'S*)]]- (9CI), dimethyl 6,6'-{(6,6'-dihydroxybiphenyl-3,3'-diyl)bis[(1-oxoethane-2,1-diyl)imino]}bis(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate), 2,2'-(6,6'-Dihydroxy[1,1'-biphenyl]-3,3'-diyl)bis{N-[2-(methoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]ethanimidic acid}
| Molecular Formula | C34H38N4O10S2 |
|---|---|
| Molecular Weight | 726.20 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 242.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Exact Mass | 726.20294 |
| Heavy Atoms | 50 |
| Complexity | 1320.0 |
Chemical Identifiers
| CAS Number | 172984-38-2 |
|---|---|
| SMILES | CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC(=O)NC5C6N(C5=O)C(C(S6)(C)C)C(=O)OC)O)C(=O)OC)C |
| InChIKey | IQZAVEYGRUPQEF-UHFFFAOYSA-N |
Product Overview
Xml 1 (CAS 172984-38-2), with molecular formula C34H38N4O10S2 and molecular weight 726.20 g/mol. IUPAC: methyl 6-[[2-[4-hydroxy-3-[2-hydroxy-5-[2-[(2-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenyl]phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Chemical Property Profile of Xml 1
Property Insights of Xml 1
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Xml 1. The TPSA of 242.0 Ų indicates high polarity, suggesting Xml 1 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Xml 1 has 4 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Xml 1?
The CAS number of Xml 1 is 172984-38-2.
What is the molecular formula of Xml 1?
The molecular formula of Xml 1 is C34H38N4O10S2.
What is the molecular weight of Xml 1?
The molecular weight of Xml 1 is 726.20 g/mol.
Where can I buy Xml 1?
You can request a quote for Xml 1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Xml 1?
Yes, KEHONG BIO provides custom synthesis services for Xml 1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.