10-epi-Aclacinomycin A
TL;DR: 10-epi-Aclacinomycin A (CAS 77448-81-8) is a chemical compound with molecular formula C42H53NO15 and molecular weight 811.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1S,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Also Known As: aclarubicin, 10-epi-Aclacinomycin A, 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-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, (1S-(1-alpha,2-alpha,4-alpha))-, methyl (1S,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
| Molecular Formula | C42H53NO15 |
|---|---|
| Molecular Weight | 811.34 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 217.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Exact Mass | 811.3415 |
| Heavy Atoms | 58 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 77448-81-8 |
|---|---|
| SMILES | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O |
| InChIKey | USZYSDMBJDPRIF-AMHJHPIGSA-N |
Product Overview
10-epi-Aclacinomycin A (CAS 77448-81-8), with molecular formula C42H53NO15 and molecular weight 811.34 g/mol. IUPAC: methyl (1S,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
Chemical Property Profile of 10-epi-Aclacinomycin A
Property Insights of 10-epi-Aclacinomycin A
The XLogP value of 3.8 indicates that 10-epi-Aclacinomycin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 217.0 Ų indicates high polarity, suggesting 10-epi-Aclacinomycin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 10-epi-Aclacinomycin 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 10-epi-Aclacinomycin A?
The CAS number of 10-epi-Aclacinomycin A is 77448-81-8.
What is the molecular formula of 10-epi-Aclacinomycin A?
The molecular formula of 10-epi-Aclacinomycin A is C42H53NO15.
What is the molecular weight of 10-epi-Aclacinomycin A?
The molecular weight of 10-epi-Aclacinomycin A is 811.34 g/mol.
Where can I buy 10-epi-Aclacinomycin A?
You can request a quote for 10-epi-Aclacinomycin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 10-epi-Aclacinomycin A?
Yes, KEHONG BIO provides custom synthesis services for 10-epi-Aclacinomycin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.