Amanullinic acid
TL;DR: Amanullinic acid (CAS 54532-45-5) is a chemical compound with molecular formula C39H53N9O13S and molecular weight 887.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
Amanullinic acid
2-[13,34-di(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
Also Known As: Amanullinic acid, alpha-Amanitin, 1-L-aspartic acid-3-isoleucine-, 1-L-Aspartic acid-3-isoleucine-alpha-amanitin, 2-(13,34-bis(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo(14.12.11.06,10.018,26.019,24)nonatriaconta-18(26),19,21,23-tetraen-4-yl)acetic acid, 2-[13,34-bis(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
| Molecular Formula | C39H53N9O13S |
|---|---|
| Molecular Weight | 887.35 g/mol |
| LogP | -1.6 |
| Topological Polar Surface Area | 354.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 6 |
| Exact Mass | 887.3483 |
| Heavy Atoms | 62 |
| Complexity | 1790.0 |
Chemical Identifiers
| CAS Number | 54532-45-5 |
|---|---|
| SMILES | CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)CC)C5=C(N3)C=C(C=C5)O |
| InChIKey | HFENEIQMWRYNGK-UHFFFAOYSA-N |
Product Overview
Amanullinic acid (CAS 54532-45-5), with molecular formula C39H53N9O13S and molecular weight 887.35 g/mol. IUPAC: 2-[13,34-di(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid.
Chemical Property Profile of Amanullinic acid
Property Insights of Amanullinic acid
The XLogP value of -1.6 indicates that Amanullinic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 354.0 Ų indicates high polarity, suggesting Amanullinic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Amanullinic acid has 11 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Amanullinic acid?
The CAS number of Amanullinic acid is 54532-45-5.
What is the molecular formula of Amanullinic acid?
The molecular formula of Amanullinic acid is C39H53N9O13S.
What is the molecular weight of Amanullinic acid?
The molecular weight of Amanullinic acid is 887.35 g/mol.
Where can I buy Amanullinic acid?
You can request a quote for Amanullinic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Amanullinic acid?
Yes, KEHONG BIO provides custom synthesis services for Amanullinic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.