Tunnistetiedot

Aclarubicin

CAS 57576-44-0 · C42H53NO15

01Tunnistetiedot

Lazychem IDLC-100627
CAS RN57576-44-0
PubChem CID451415
Molecular formulaC42H53NO15
Molecular weight811.9 g/mol
IUPAC namemethyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-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
InChIKeyUSZYSDMBJDPRIF-SVEJIMAYSA-N

02Rakenne ja stereokemia

2D structurePubChem CID 451415
Two-dimensional chemical structure of Aclarubicin, CAS 57576-44-0
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.
SMILESCC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
InChIEi ilmoitettu

03Stereochemistry

The published structure contains 13 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres13Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8,192Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Tila Intiassa

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Nimet ja suhteet

API ja emolääke

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Nimet ja suhteet

  • aclarubicin
  • Aclacinomycin A
  • Aclarubicine
  • Aclarubicinum
  • aclarubicina
  • MA 144-A1
  • 74KXF8I502
  • CHEBI:74619
  • 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)-3-(dimethylamino)-alpha-L-Lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-

Epäpuhtaudet ja lähiyhdisteet

    06Lähteet