13-Methylaclacinomycin A
TL;DR: 13-Methylaclacinomycin A (CAS 78776-19-9) is a chemical compound with molecular formula C43H55NO15 and molecular weight 825.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate
Also Known As: 13-Methylaclacinomycin, 13-Methylaclacinomycin A, 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(1-methylethyl)-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-, methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate, Methyl 2,5,7-trihydroxy-6,11-dioxo-2-(propan-2-yl)-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
| Molecular Formula | C43H55NO15 |
|---|---|
| Molecular Weight | 825.36 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 217.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Exact Mass | 825.3572 |
| Heavy Atoms | 59 |
| Complexity | 1560.0 |
Chemical Identifiers
| CAS Number | 78776-19-9 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2CC(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)C(=O)OC)(C(C)C)O)N(C)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O |
| InChIKey | GYFOTJOVWIHMEG-UHFFFAOYSA-N |
Product Overview
13-Methylaclacinomycin A (CAS 78776-19-9), with molecular formula C43H55NO15 and molecular weight 825.36 g/mol. IUPAC: methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-propan-2-yl-3,4-dihydro-1H-tetracene-1-carboxylate.
Chemical Property Profile of 13-Methylaclacinomycin A
Property Insights of 13-Methylaclacinomycin A
The XLogP value of 4.2 indicates that 13-Methylaclacinomycin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 217.0 Ų indicates high polarity, suggesting 13-Methylaclacinomycin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 13-Methylaclacinomycin A has 4 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 13-Methylaclacinomycin A?
The CAS number of 13-Methylaclacinomycin A is 78776-19-9.
What is the molecular formula of 13-Methylaclacinomycin A?
The molecular formula of 13-Methylaclacinomycin A is C43H55NO15.
What is the molecular weight of 13-Methylaclacinomycin A?
The molecular weight of 13-Methylaclacinomycin A is 825.36 g/mol.
Where can I buy 13-Methylaclacinomycin A?
You can request a quote for 13-Methylaclacinomycin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 13-Methylaclacinomycin A?
Yes, KEHONG BIO provides custom synthesis services for 13-Methylaclacinomycin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.