Delavaconitine
TL;DR: Delavaconitine (CAS 1356-52-1) is a chemical compound with molecular formula C29H39NO6 and molecular weight 497.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate
Also Known As: Delavaconitine, 20-ethyl-8,13-dihydroxy-1,16-dimethoxyaconitan-14-yl benzoate, 1,16-beta-Dimethoxy-20-ethylaconitane-8,13,14-alpha-triol 14-benzoate, Aconitane-8,13,14-triol, 1,16-dimethoxy-20-ethyl-, 14-benzoate, (1-alpha,14-alpha,16-beta)-, RefChem:1083076
| Molecular Formula | C29H39NO6 |
|---|---|
| Molecular Weight | 497.28 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 88.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 497.27774 |
| Heavy Atoms | 36 |
| Complexity | 908.0 |
Chemical Identifiers
| CAS Number | 1356-52-1 |
|---|---|
| SMILES | CCN1CC2CCC(C34C2CC(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC |
| InChIKey | HPXCSFGRIIAHER-UHFFFAOYSA-N |
Product Overview
Delavaconitine (CAS 1356-52-1), with molecular formula C29H39NO6 and molecular weight 497.28 g/mol. IUPAC: (11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate.
Chemical Property Profile of Delavaconitine
Property Insights of Delavaconitine
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Delavaconitine. The TPSA of 88.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Delavaconitine. Following Lipinski's Rule of Five, Delavaconitine has 2 hydrogen bond donor(s) and 7 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 Delavaconitine?
The CAS number of Delavaconitine is 1356-52-1.
What is the molecular formula of Delavaconitine?
The molecular formula of Delavaconitine is C29H39NO6.
What is the molecular weight of Delavaconitine?
The molecular weight of Delavaconitine is 497.28 g/mol.
Where can I buy Delavaconitine?
You can request a quote for Delavaconitine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Delavaconitine?
Yes, KEHONG BIO provides custom synthesis services for Delavaconitine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.