C57H81N13O13S3
TL;DR: C57H81N13O13S3 (CAS 168016-90-8) is a chemical compound with molecular formula C57H81N13O13S3 and molecular weight 1251.52 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-7-ethyl-19-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonylamino]-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Also Known As: BIM 23197, (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-7-ethyl-19-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonylamino]-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
| Molecular Formula | C57H81N13O13S3 |
|---|---|
| Molecular Weight | 1251.52 g/mol |
| LogP | -2.007 |
| Topological Polar Surface Area | 401.94 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 24 |
| Exact Mass | 1251.5239 |
| Heavy Atoms | 86 |
| Complexity | 3025.1948 |
Chemical Identifiers
| CAS Number | 168016-90-8 |
|---|---|
| SMILES | CC[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)CCN6CCN(CC6)CCO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N |
Product Overview
C57H81N13O13S3 (CAS 168016-90-8), with molecular formula C57H81N13O13S3 and molecular weight 1251.52 g/mol. IUPAC: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-7-ethyl-19-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonylamino]-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.
Chemical Property Profile of C57H81N13O13S3
Property Insights of C57H81N13O13S3
The XLogP value of -2.007 indicates that C57H81N13O13S3 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 401.94 Ų indicates high polarity, suggesting C57H81N13O13S3 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, C57H81N13O13S3 has 14 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C57H81N13O13S3?
The CAS number of C57H81N13O13S3 is 168016-90-8.
What is the molecular formula of C57H81N13O13S3?
The molecular formula of C57H81N13O13S3 is C57H81N13O13S3.
What is the molecular weight of C57H81N13O13S3?
The molecular weight of C57H81N13O13S3 is 1251.52 g/mol.
Where can I buy C57H81N13O13S3?
You can request a quote for C57H81N13O13S3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C57H81N13O13S3?
Yes, KEHONG BIO provides custom synthesis services for C57H81N13O13S3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.