Delavaine A
TL;DR: Delavaine A (CAS 109291-57-8) is a chemical compound with molecular formula C38H54N2O11 and molecular weight 714.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]benzoate
Also Known As: Delavaine A, [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]benzoate, Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-((4-methoxy-2-methyl-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-, (1alpha,6beta,14alpha,16beta)-, (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
| Molecular Formula | C38H54N2O11 |
|---|---|
| Molecular Weight | 714.37 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 162.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 14 |
| Exact Mass | 714.37274 |
| Heavy Atoms | 51 |
| Complexity | 1370.0 |
Chemical Identifiers
| CAS Number | 109291-57-8 |
|---|---|
| SMILES | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)OC |
| InChIKey | JCUPDVBWNHFOAD-LVBPXUMQSA-N |
Product Overview
Delavaine A (CAS 109291-57-8), with molecular formula C38H54N2O11 and molecular weight 714.37 g/mol. IUPAC: [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]benzoate.
Chemical Property Profile of Delavaine A
Property Insights of Delavaine A
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Delavaine A. The TPSA of 162.0 Ų indicates high polarity, suggesting Delavaine A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Delavaine A has 3 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 Delavaine A?
The CAS number of Delavaine A is 109291-57-8.
What is the molecular formula of Delavaine A?
The molecular formula of Delavaine A is C38H54N2O11.
What is the molecular weight of Delavaine A?
The molecular weight of Delavaine A is 714.37 g/mol.
Where can I buy Delavaine A?
You can request a quote for Delavaine A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Delavaine A?
Yes, KEHONG BIO provides custom synthesis services for Delavaine A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.