Barbinine
TL;DR: Barbinine (CAS 123497-99-4) is a chemical compound with molecular formula C36H46N2O10 and molecular weight 666.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,5S,6S,8R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Also Known As: Barbinine, Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-
| Molecular Formula | C36H46N2O10 |
|---|---|
| Molecular Weight | 666.32 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 152.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 666.31525 |
| Heavy Atoms | 48 |
| Complexity | 1410.0 |
Chemical Identifiers
| CAS Number | 123497-99-4 |
|---|---|
| SMILES | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H]([C@@H]6C[C@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C |
| InChIKey | VBFGMIUWGBSAGV-NWERHFLCSA-N |
Product Overview
Barbinine (CAS 123497-99-4), with molecular formula C36H46N2O10 and molecular weight 666.32 g/mol. IUPAC: [(2S,3S,5S,6S,8R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.
Chemical Property Profile of Barbinine
Property Insights of Barbinine
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Barbinine. The TPSA of 152.0 Ų indicates high polarity, suggesting Barbinine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Barbinine has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Barbinine?
The CAS number of Barbinine is 123497-99-4.
What is the molecular formula of Barbinine?
The molecular formula of Barbinine is C36H46N2O10.
What is the molecular weight of Barbinine?
The molecular weight of Barbinine is 666.32 g/mol.
Where can I buy Barbinine?
You can request a quote for Barbinine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Barbinine?
Yes, KEHONG BIO provides custom synthesis services for Barbinine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.