CAS 389625-14-3

2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-iodo-1,11-dioxo-, (4S,4aS,5aR,12aS)-, 2,2,2-trifluoroacetate (1:1)

Description:

2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-iodo-1,11-dioxo-, (4S,4aS,5aR,12aS)-, 2,2,2-trifluoroacetate (1:1) is a complex organic compound characterized by its intricate molecular structure, which includes multiple functional groups such as amides, hydroxyls, and a trifluoroacetate moiety. The presence of iodine and the specific stereochemistry indicated by the (4S,4aS,5aR,12aS) configuration suggests potential biological activity, possibly as a pharmaceutical agent. The compound is likely to exhibit solubility in polar solvents due to the hydroxyl groups and the trifluoroacetate, while the naphthalene ring may contribute to hydrophobic interactions. Its octahydro structure indicates a saturated framework, which may influence its reactivity and stability. The dioxo functionality suggests potential for chelation or coordination with metal ions, which could be relevant in medicinal chemistry. Overall, this compound's unique characteristics make it of interest in various fields, including medicinal chemistry and materials science.

Formula: C₂₁H₂₁IN₂O₇·C₂HF₃O₂

InChI: InChI=1S/C21H21IN2O7.C2HF3O2/c1-24(2)15-9-6-7-5-8-10(22)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(23)30;3-2(4,5)1(6)7/h3-4,7,9,15,25,27-28,31H,5-6H2,1-2H3,(H2,23,30);(H,6,7)/t7-,9-,15-,21-;/m0./s1

InChI key: InChIKey=WSFOMHJBMOLBCM-LIRJOIMWSA-N

SMILES: O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C(C3)=C(I)C=CC4O)[H])[H].C(C(O)=O)(F)(F)F

Synonyms:

• 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-iodo-1,11-dioxo-, (4S,4aS,5aR,12aS)-, mono(trifluoroacetate) (salt)
• 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-7-iodo-1,11-dioxo-, (4S,4aS,5aR,12aS)-, 2,2,2-trifluoroacetate (1:1)
• 7-Iodosancycline trifluoroacetate

7-Iodo Sancycline Trifluoroacetate

CAS: 389625-14-3

Formula: C₂₁H₂₁IN₂O₇·C₂HF₃O₂

Color and Shape: Yellow Solid

Molecular weight: 540.31 114.02

Ref: 4Z-M-3431