Avenacin A 1
TL;DR: Avenacin A 1 (CAS 90547-90-3) is a chemical compound with molecular formula C55H83NO21 and molecular weight 1093.55 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[21-formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 2-(methylamino)benzoate
Also Known As: Avenacin A 1, Avenacin A-1, [21-formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 2-(methylamino)benzoate, Oleanan-29-al, 12,13-epoxy-3-((O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-alpha-L-arabinopyranosyl)oxy)-16,23-dihydroxy-21-((2-(methylamino)benzoyl)oxy)-, (3beta,4alpha,12beta,16beta,20beta,21beta)-, Oleanan-29-al, 12,13-epoxy-3-[(O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-alpha-L-arabinopyranosyl)oxy]-16,23-dihydroxy-21-[[2-(methylamino)benzoyl]oxy]-, (3beta,4alpha,12beta,16beta,20beta,21beta)-
| Molecular Formula | C55H83NO21 |
|---|---|
| Molecular Weight | 1093.55 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 346.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 14 |
| Exact Mass | 1093.5458 |
| Heavy Atoms | 77 |
| Complexity | 2150.0 |
Chemical Identifiers
| CAS Number | 90547-90-3 |
|---|---|
| SMILES | CC12CCC(C(C1CCC3(C2CC4C5(C3(CC(C6(C5CC(C(C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O |
| InChIKey | SYXUBXTYGFJFEH-UHFFFAOYSA-N |
Product Overview
Avenacin A 1 (CAS 90547-90-3), with molecular formula C55H83NO21 and molecular weight 1093.55 g/mol. IUPAC: [21-formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 2-(methylamino)benzoate.
Chemical Property Profile of Avenacin A 1
Property Insights of Avenacin A 1
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Avenacin A 1. The TPSA of 346.0 Ų indicates high polarity, suggesting Avenacin A 1 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Avenacin A 1 has 12 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Avenacin A 1?
The CAS number of Avenacin A 1 is 90547-90-3.
What is the molecular formula of Avenacin A 1?
The molecular formula of Avenacin A 1 is C55H83NO21.
What is the molecular weight of Avenacin A 1?
The molecular weight of Avenacin A 1 is 1093.55 g/mol.
Where can I buy Avenacin A 1?
You can request a quote for Avenacin A 1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Avenacin A 1?
Yes, KEHONG BIO provides custom synthesis services for Avenacin A 1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.