Collinomycin
Basic information
- CAS
1393-16-4- Standard SMILES
COC(=O)c1cc2cc(CCc3cc4c(o3)C(=O)c3c(O)c(OC)cc(OC)c3C4=O)c(O)c(O)c2c(=O)o1- InChIKey
LQNGOIZVRFNQLO-UHFFFAOYSA-N- Molecular formula
- C27H20O12
- Average molar mass
- 536.4 g/mol
- Monoisotopic mass
- 536.09547607
Overview
Alpha-Rubromycin is a naphthofuran.
Names & identifiers
- Preferred name
- Collinomycin
- IUPAC
- methyl 7,8-dihydroxy-6-[2-(8-hydroxy-5,7-dimethoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)ethyl]-1-oxoisochromene-3-carboxylate
- English name
- alpha-rubromycin
- Molecular formula
- C27H20O12
- Molecular weight
- 536.44
Names & synonyms
Collinomycinalpha-Rubromycin27267-69-25XEO5ZD7XP1H-2-Benzopyran-3-carboxylic acid, 6-(2-(4,9-dihydro-8-hydroxy-5,7-dimethoxy-4,9-dioxonaphtho(2,3-b)furan-2-yl)ethyl)-7,8-dihydroxy-1-oxo-, methyl estermethyl 7,8-dihydroxy-6-[2-(8-hydroxy-5,7-dimethoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)ethyl]-1-oxoisochromene-3-carboxylate1H-2-Benzopyran-3-carboxylic acid, 6-[2-(4,9-dihydro-8-hydroxy-5,7-dimethoxy-4,9-dioxonaphtho[2,3-b]furan-2-yl)ethyl]-7,8-dihydroxy-1-oxo-, methyl estermethyl 7,8-dihydroxy-6-(2-(8-hydroxy-5,7-dimethoxy-4,9-dioxobenzo(f)(1)benzofuran-2-yl)ethyl)-1-oxoisochromene-3-carboxylateRefChem:918931RubromycinTuoromycin.alpha.-Rubromycin
Show more names
6-[2-(4,9-Dihydro-8-hydroxy-5,7-dimethoxy-4,9-dioxonaphtho[2,3-b]furan-2-yl)ethyl]-7,8-dihydroxy-1-oxo-1H-2-benzopyran-3-carboxylic acid methyl ester1-Oxo-6-[2-(4,9-dioxo-5,7-dimethoxy-8-hydroxy-4,9-dihydronaphtho[2,3-b]furan-2-yl)ethyl]-7,8-dihydroxy-1H-2-benzopyran-3-carboxylic acid methyl ester
1393-16-4UNII-5XEO5ZD7XPCOLLINOMYCIN [MI]orb1697738SCHEMBL2141952CHEMBL3347655DTXSID60930430CHEBI:220350
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 179 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,040
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 280 · 280-282°
- Boiling point
- 533.53 °C · 533.53°C (rough estimate)
- Density
- 1.3841 · 1.3841 (rough estimate)
- refractive index
- 1.648 · 1.6480 (estimate)
- pka
- 6.47 · 6.47±0.20(Predicted)
- FDA UNII
- 5 XEO5ZD7XP · 5XEO5ZD7XP
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Compound notes
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