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CAS 122861-53-4

:

(4S,4aR,5S,5aR,6R,12aS)-2-Acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11(4H,5H)-naphthacenedione

Description:
The chemical substance with the name "(4S,4aR,5S,5aR,6R,12aS)-2-Acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11(4H,5H)-naphthacenedione" and CAS number "122861-53-4" is a complex organic compound characterized by its intricate stereochemistry and multiple functional groups. It features a naphthacenedione core, which is a polycyclic aromatic structure known for its potential biological activity. The presence of hydroxyl groups indicates that it may exhibit polar characteristics, enhancing its solubility in polar solvents. The acetyl and dimethylamino substituents suggest that the compound may have significant reactivity and potential interactions with biological systems, possibly influencing its pharmacological properties. The stereochemical configuration, denoted by the specific stereocenters, implies that the compound may exhibit chirality, which can affect its biological activity and interactions with enzymes or receptors. Overall, this compound's unique structure and functional groups position it as a candidate for further investigation in medicinal chemistry and related fields.
Formula:C23H25NO8
InChI:InChI=1S/C23H25NO8/c1-8-10-6-5-7-11(26)14(10)18(27)15-12(8)19(28)16-17(24(3)4)20(29)13(9(2)25)21(30)23(16,32)22(15)31/h5-8,12,16-17,19,26,28-29,31-32H,1-4H3/t8-,12+,16+,17-,19-,23+/m0/s1
InChI key:InChIKey=MVCRKRBIKNEKEE-ACDFWTBPSA-N
SMILES:O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(C)=O)C1=O)([C@@H](O)[C@]3(C(=C2O)C(=O)C=4C([C@@H]3C)=CC=CC4O)[H])[H]
Synonyms:
  • 1,11(4H,5H)-Naphthacenedione, 2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,5,10,12,12a-pentahydroxy-6-methyl-, (4S,4aR,5S,5aR,6R,12aS)-
  • 1,11(4H,5H)-Naphthacenedione, 2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,5,10,12,12a-pentahydroxy-6-methyl-, [4S-(4α,4aα,5α,5aα,6α,12aα)]-
  • 2-Acetyl-2-decarboxamidodoxycycline
  • (4S,4aR,5S,5aR,6R,12aS)-2-Acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11(4H,5H)-naphthacenedione
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