Aclucinomycin A
Basic information
- CAS
57576-44-0- Standard SMILES
CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC- InChIKey
USZYSDMBJDPRIF-UHFFFAOYSA-N- Molecular formula
- C42H53NO15
- Average molar mass
- 811.9 g/mol
- Monoisotopic mass
- 811.34151998
Names & identifiers
- Preferred name
- Aclucinomycin A
- IUPAC
- methyl (1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
- English name
- ACLACINOMYCIN
- Molecular formula
- C42H53NO15
- Molecular weight
- 811.88
Names & synonyms
Aclucinomycin A79617-46-2methyl (1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylateACLARUBICIN FREE BASECHEMBL45414DivK1c_000678SCHEMBL1649619SCHEMBL31238004HMS502B20KBio1_000678NINDS_000678NSC-240619
Show more names
Nsc240619ACLACINOMYCIN1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, radical ion(1-), [1R-(1α,2β,4β)]...1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-o-[2,6-dideoxy-4-o-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-.alpha.-L-lyxo-hexopyranosyl]-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, methyl ester, radical ion(1-), (1R-(1.alpha.,2.beta.,4.beta.))-
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 217 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,530
Physicochemical properties
- Boiling point
- 897.7 · 897.7±65.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 6.41 · 6.41±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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