Basic information
- CAS
104700-84-7- Standard SMILES
CCC1(O)CC(OC2CCC(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC- InChIKey
MOJNCDRIHYDVBS-UHFFFAOYSA-N- Molecular formula
- C40H48O16
- Average molar mass
- 784.8 g/mol
- Monoisotopic mass
- 784.29423544
Overview
Methyl 4-[(5-{[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]oxy}-6-methyloxan-2-yl)oxy]-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate has been reported in Streptomyces with data available.
Names & identifiers
- Preferred name
- Cinerubin X
- IUPAC
- methyl 2-ethyl-2,5,7,10-tetrahydroxy-4-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
- English name
- cinerubin X
- Molecular formula
- C40H48O16
- Molecular weight
- 784.81
Names & synonyms
Cinerubin X104700-84-7RefChem:126228methyl 2-ethyl-2,5,7,10-tetrahydroxy-4-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylateDTXSID609091411-Naphthacenecarboxylic acid, 4-((5-((2,6-dideoxy-4-O-(tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1alpha,2beta,4beta(2R*,5S*(2R*,6S*),6S*)))-Methyl 4-[(5-{[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]oxy}-6-methyloxan-2-yl)oxy]-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate1-Naphthacenecarboxylic acid, 4-[[(2R,5S,6S)-5-[[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)-
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 234 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 9
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,480
Physicochemical properties
- Boiling point
- 904.4 · 904.4±65.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 6.2 · 6.20±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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