Mithramycin, 3-C-demethyl-4-C-methyl-
Basic information
- CAS
12677-11-1- Standard SMILES
CO[C@H]1[C@H](O)C[C@H](O[C@@H]2C[C@H](O[C@@H]3C[C@H](O[C@@H]4C(=O)c5c(cc6cc(O[C@H]7C[C@@H](O[C@H]8C[C@@H](O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)c(C)c(O)c6c5O)C[C@H]4[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)O[C@H](C)[C@H]3O)O[C@H](C)[C@H]2O)O[C@@H]1C- InChIKey
NKGFIFLSQXHQOK-YFMGEURGSA-N- Molecular formula
- C52H76O24
- Average molar mass
- 1,085.1 g/mol
- Monoisotopic mass
- 1,084.47265329
Names & identifiers
- Preferred name
- Mithramycin, 3-C-demethyl-4-C-methyl-
- IUPAC
- (2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
- English name
- variamycin
- Molecular formula
- C52H76O24
- Molecular weight
- 1085.15
Names & synonyms
Antibiotic 6604-9AMithramycin, 3-C-demethyl-4-C-methyl-12677-11-1variamycinMithramycin Impurity 12D-threo-2-Pentulose, 5-deoxy-1-C-[(2S,3S)-7-[[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy]-3-[(O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→3)-O-2,6-dideoxy-β-D-lyxo-hexopyranosyl-(1→3)-2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-1,2,3,4-tetrahydro-5,10...
Database identifiers
- CAS
12677-11-1- PubChem CID
- 11967973
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 347 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 16
- Heavy atoms
- 76
- Formal charge
- 0
- Complexity
- 1,900
Physicochemical properties
- Boiling point
- 1155.7 · 1155.7±65.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 4.54 · 4.54±0.60(Predicted)
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Compound notes
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