4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A
TL;DR: 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A (CAS 86651-72-1) is a chemical compound with molecular formula C46H57NO18 and molecular weight 911.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 7-acetyloxy-4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,9-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Also Known As: 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A, 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-4-((4-O-(3-O-acetyl-2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-7-(acetyloxy)-6,11-dioxo-2-ethyl-2,5,9-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-, 1-Naphthacenecarboxylicacid,4-[[4-O-[3-O-acetyl-2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]-2,3,6-trideoxy-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]-7-(acetyloxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,9-tr, Methyl 4-({4-O-[3-O-acetyl-2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-2,3,6-trideoxy-3-(dimethylamino)hexopyranosyl}oxy)-7-(acetyloxy)-2-ethyl-2,5,9-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate, methyl 7-acetyloxy-4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,9-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
| Molecular Formula | C46H57NO18 |
|---|---|
| Molecular Weight | 911.36 g/mol |
| LogP | 3.6538 |
| Topological Polar Surface Area | 249.42 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 11 |
| Exact Mass | 911.35754 |
| Heavy Atoms | 65 |
| Complexity | 2242.1792 |
Chemical Identifiers
| CAS Number | 86651-72-1 |
|---|---|
| SMILES | CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)OC(=O)C)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)OC(=O)C)N(C)C)O |
Product Overview
4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A (CAS 86651-72-1), with molecular formula C46H57NO18 and molecular weight 911.36 g/mol. IUPAC: methyl 7-acetyloxy-4-[5-[4-acetyloxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,9-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
Chemical Property Profile of 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A
Property Insights of 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A
The XLogP value of 3.6538 indicates that 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 249.42 Ų indicates high polarity, suggesting 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A has 3 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A?
The CAS number of 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A is 86651-72-1.
What is the molecular formula of 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A?
The molecular formula of 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A is C46H57NO18.
What is the molecular weight of 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A?
The molecular weight of 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A is 911.36 g/mol.
Where can I buy 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A?
You can request a quote for 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A?
Yes, KEHONG BIO provides custom synthesis services for 4,3''-Di-O-acetyl-2-hydroxyaclacinomycin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.