2-Hydroxyaclacinomycin S
TL;DR: 2-Hydroxyaclacinomycin S (CAS 80839-97-0) is a chemical compound with molecular formula C36H45NO14 and molecular weight 715.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Also Known As: 2-Hydroxyaclacinomycin S, 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-2,5,7,9-tetrahydroxy-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-, Methyl 2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)-3-(dimethylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate, methyl 4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
| Molecular Formula | C36H45NO14 |
|---|---|
| Molecular Weight | 715.28 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 222.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 8 |
| Exact Mass | 715.284 |
| Heavy Atoms | 51 |
| Complexity | 1300.0 |
Chemical Identifiers
| CAS Number | 80839-97-0 |
|---|---|
| SMILES | CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)N(C)C)O |
| InChIKey | NLBNSTYNVGOZCR-UHFFFAOYSA-N |
Product Overview
2-Hydroxyaclacinomycin S (CAS 80839-97-0), with molecular formula C36H45NO14 and molecular weight 715.28 g/mol. IUPAC: methyl 4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
Chemical Property Profile of 2-Hydroxyaclacinomycin S
Property Insights of 2-Hydroxyaclacinomycin S
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Hydroxyaclacinomycin S. The TPSA of 222.0 Ų indicates high polarity, suggesting 2-Hydroxyaclacinomycin S may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Hydroxyaclacinomycin S has 6 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Hydroxyaclacinomycin S?
The CAS number of 2-Hydroxyaclacinomycin S is 80839-97-0.
What is the molecular formula of 2-Hydroxyaclacinomycin S?
The molecular formula of 2-Hydroxyaclacinomycin S is C36H45NO14.
What is the molecular weight of 2-Hydroxyaclacinomycin S?
The molecular weight of 2-Hydroxyaclacinomycin S is 715.28 g/mol.
Where can I buy 2-Hydroxyaclacinomycin S?
You can request a quote for 2-Hydroxyaclacinomycin S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Hydroxyaclacinomycin S?
Yes, KEHONG BIO provides custom synthesis services for 2-Hydroxyaclacinomycin S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.