1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,10-pentahydroxy-6,11-dioxo-, methyl ester

Base Information

• Chemical Name: 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,10-pentahydroxy-6,11-dioxo-, methyl ester
• CAS No.: 21288-61-9
• Molecular Formula: C22H20 O9
• Molecular Weight: 428.395
• NSC Number: 114778
• DSSTox Substance ID: DTXSID70943793
• Nikkaji Number: J188.215E
• Mol file: 21288-61-9.mol

Synonyms:1-hydroxyaklavinone;epsilon-pyrromycinone;Galirubine

Chemical Property of 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,10-pentahydroxy-6,11-dioxo-, methyl ester

Chemical Property:

• Vapor Pressure: 1.22E-20mmHg at 25°C
• Melting Point: 213-214 °C(Solv: benzene (71-43-2))
• Boiling Point: 701.2°C at 760 mmHg
• PKA: 6.30±0.70(Predicted)
• Flash Point: 247.9°C
• PSA: 161.59000
• Density: 1.593g/cm³
• LogP: 1.41360
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 428.11073221
• Heavy Atom Count: 31
• Complexity: 768

Purity/Quality:

99% ^*data from raw suppliers

EPSILON-PYRROMYCINONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O

Technology Process of 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,10-pentahydroxy-6,11-dioxo-, methyl ester

There total 8 articles about 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,10-pentahydroxy-6,11-dioxo-, methyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

(+/-)-ε-deoxypyrromycinone (641-92-9,21179-18-0,88495-24-3) → (+/-)-ε-pyrromycinone (21288-61-9,54773-77-2,87081-04-7,87638-05-9)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); bromine; 1.) carbon tetrachloride, reflux, 2 h, 2.) tetrahydrofuran-water, 2h, r.t.;

DOI:10.1021/ja00316a048

Reference yield:

(+)-aklavinone (16234-96-1) → Epsilon-pyrromycinone (21288-61-9)

Guidance literature:

With hydroxylase KstA₁₅ in streptomyces galilaeus MA₁₄₄-M₁; hydroxylase KstA₁₆ in streptomyces galilaeus MA₁₄₄-M₁; NADPH; for 0.5h; Enzymatic reaction;

DOI:10.1021/acs.orglett.9b04069

Reference yield:

pyrromycin; hydrochloride (124222-85-1) → Epsilon-pyrromycinone (21288-61-9)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

pyrromycin; hydrochloride

(+)-aklavinone

(+/-)-ε-deoxypyrromycinone

methyl <3-(3-hydroxypent-1-yl)-4,5,8-trimethoxyanthraquinon-2-yl>acetate

Downstream raw materials:

ciclamycin 0

7-O-<(2,3,6-trideoxy-4-ulo-α-L-hexopyranosyl)-(1->4)-<2,6-dideoxy-3-O-(4-methoxybenzyl)-α-L-galactopyranosyl>-(1->4)-2,6-dideoxy-3-O-(4-methoxybenzyl)-1-(2,6-dichlorophenylsulfinyl)-α-L-galactopyranosyl>-ε-pyrromycinone

1-hydroxybisanhydroaklavinone

daunosaminyl ε-pyrromycinone

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