Antibiotic MA 144A1

HCID 2008

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Basic information

Standard SMILES: CCC1(O)CC(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)C1C(=O)OC
InChIKey: USZYSDMBJDPRIF-UHFFFAOYSA-N
Molecular formula: C42H53NO15
Average molar mass: 811.9 g/mol
Monoisotopic mass: 811.34151998

Overview

See also: Aclarubicin (annotation moved to); Aclarubicin Hydrochloride (annotation moved to).

Names & identifiers

Preferred name: Antibiotic MA 144A1
IUPAC: methyl 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

Names & synonyms

Antibiotic MA 144A1ACLACINOMYCIN A1ACLARUBICIN FREE BASEaclacinomycin A zwitterionC42H53NO15MFCD00866250acene-1-carboxylateNeuro_000108SCHEMBL4533SCHEMBL31277372BCBcMAP01_000191DTXSID30860715

Show more names

USZYSDMBJDPRIF-UHFFFAOYSA-NSTK177207AKOS005410748SMP1_0000031-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, [1R-(1.alpha.,2.beta.,4.beta.)]-methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxo-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylateSR-01000945148SR-01000945148-1

Database identifiers

PubChem CID: 2008
DTXSID: DTXSID30860715

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 217 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 16
Rotatable bonds: 10
Heavy atoms: 58
Formal charge: 0
Complexity: 1,530

Related reactions

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Compound notes

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