Isotriornicine
TL;DR: Isotriornicine (CAS 81559-22-0) is a chemical compound with molecular formula C31H50N6O12 and molecular weight 698.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(E)-5-[3-[(5R)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
Also Known As: Isotriornicine, Istriornicin, [(E)-5-[3-[(5R)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate, (E)-5-(hydroxy(3-((5R)-5-(3-(N-hydroxyacetamido)propyl)-3,6-dioxopiperazin-2-yl)propyl)amino)-3-methyl-5-oxopent-3-en-1-yl (2S)-2-acetamido-5-((E)-N,5-dihydroxy-3-methylpent-2-enamido)pentanoate, L-Ornithine, N2-acetyl-N5-hydroxy-N5-(5-hydroxy-3-methyl-1-oxo-2-pentenyl)-, 5-((3-(5-(3-(acetylhydroxyamino)propyl)-3,6-dioxo-2-piperazinyl)propyl)hydroxyamino)-3-methyl-5-oxo-3-pentenyl ester, (2S-(2alpha(E(E)),5alpha))-
| Molecular Formula | C31H50N6O12 |
|---|---|
| Molecular Weight | 698.35 g/mol |
| LogP | -0.3035 |
| Topological Polar Surface Area | 255.45 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 21 |
| Exact Mass | 698.3487 |
| Heavy Atoms | 49 |
| Complexity | 1239.2949 |
Chemical Identifiers
| CAS Number | 81559-22-0 |
|---|---|
| SMILES | C/C(=C\C(=O)N(CCC[C@@H](C(=O)OCC/C(=C/C(=O)N(CCCC1C(=O)N[C@@H](C(=O)N1)CCCN(C(=O)C)O)O)/C)NC(=O)C)O)/CCO |
Product Overview
Isotriornicine (CAS 81559-22-0), with molecular formula C31H50N6O12 and molecular weight 698.35 g/mol. IUPAC: [(E)-5-[3-[(5R)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-hydroxyamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate.
Chemical Property Profile of Isotriornicine
Property Insights of Isotriornicine
The XLogP value of -0.3035 indicates that Isotriornicine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 255.45 Ų indicates high polarity, suggesting Isotriornicine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Isotriornicine has 7 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 Isotriornicine?
The CAS number of Isotriornicine is 81559-22-0.
What is the molecular formula of Isotriornicine?
The molecular formula of Isotriornicine is C31H50N6O12.
What is the molecular weight of Isotriornicine?
The molecular weight of Isotriornicine is 698.35 g/mol.
Where can I buy Isotriornicine?
You can request a quote for Isotriornicine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isotriornicine?
Yes, KEHONG BIO provides custom synthesis services for Isotriornicine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.