(12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium
TL;DR: (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium (CAS 34429-54-4) is a chemical compound with molecular formula C23H32NO9+ and molecular weight 466.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl) acetate
Also Known As: Ligularine, (12, I)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium, (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium, (12
| Molecular Formula | C23H32NO9+ |
|---|---|
| Molecular Weight | 466.21 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 125.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 466.2077 |
| Heavy Atoms | 33 |
| Complexity | 940.0 |
Chemical Identifiers
| CAS Number | 34429-54-4 |
|---|---|
| SMILES | CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C |
| InChIKey | UJFFAMMZKASLBJ-UHFFFAOYSA-N |
Product Overview
(12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium (CAS 34429-54-4), with molecular formula C23H32NO9+ and molecular weight 466.21 g/mol. IUPAC: (7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl) acetate.
Chemical Property Profile of (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium
Property Insights of (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium. The TPSA of 125.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium. Following Lipinski's Rule of Five, (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium?
The CAS number of (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium is 34429-54-4.
What is the molecular formula of (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium?
The molecular formula of (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium is C23H32NO9+.
What is the molecular weight of (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium?
The molecular weight of (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium is 466.21 g/mol.
Where can I buy (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium?
You can request a quote for (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium?
Yes, KEHONG BIO provides custom synthesis services for (12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.