Pyrraculomycin
TL;DR: Pyrraculomycin (CAS 88477-80-9) is a chemical compound with molecular formula C42H51NO16 and molecular weight 825.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Also Known As: Pyrraculomycin, Cinerubin Y, 2-Hydroxyaclacinomycin B, 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-2,5,7,10-tetrahydroxy-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranoxyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-, methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
| Molecular Formula | C42H51NO16 |
|---|---|
| Molecular Weight | 825.32 g/mol |
| LogP | 2.6393 |
| Topological Polar Surface Area | 237.28 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 9 |
| Exact Mass | 825.3208 |
| Heavy Atoms | 59 |
| Complexity | 2037.9126 |
Chemical Identifiers
| CAS Number | 88477-80-9 |
|---|---|
| SMILES | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)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]7C=CC(=O)[C@@H](O7)C)O)N(C)C)O |
Product Overview
Pyrraculomycin (CAS 88477-80-9), with molecular formula C42H51NO16 and molecular weight 825.32 g/mol. IUPAC: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
Chemical Property Profile of Pyrraculomycin
Property Insights of Pyrraculomycin
The XLogP value of 2.6393 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pyrraculomycin. The TPSA of 237.28 Ų indicates high polarity, suggesting Pyrraculomycin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pyrraculomycin has 5 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pyrraculomycin?
The CAS number of Pyrraculomycin is 88477-80-9.
What is the molecular formula of Pyrraculomycin?
The molecular formula of Pyrraculomycin is C42H51NO16.
What is the molecular weight of Pyrraculomycin?
The molecular weight of Pyrraculomycin is 825.32 g/mol.
Where can I buy Pyrraculomycin?
You can request a quote for Pyrraculomycin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pyrraculomycin?
Yes, KEHONG BIO provides custom synthesis services for Pyrraculomycin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.