Aclacinomycin S
[CAS# 64431-69-2]

Identification

• Name: Aclacinomycin S
• Synonyms: Methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-Dihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-4-Dimethylamino-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2-Ethyl-2,5,7-Trihydroxy-6,11-Dioxo-3,4-Dihydro-1H-Tetracene-1-Carboxylate; (1R,2R,4S)-4-[[(2R,4S,5S,6S)-5-[[(2S,4S,5S,6S)-4,5-Dihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-4-Dimethylamino-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Ethyl-2,5,7-Trihydroxy-6,11-Dioxo-3,4-Dihydro-1H-Tetracene-1-Carboxylic Acid Methyl Ester; (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-Dihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-4-Dimethylamino-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2-Ethyl-2,5,7-Trihydroxy-6,11-Diketo-3,4-Dihydro-1H-Tetracene-1-Carboxylic Acid Methyl Ester
• Molecular Formula: C₃₆H₄₅NO₁₃
• Molecular Weight: 699.75
• CAS Registry Number: 64431-69-2
• SMILES: [C@H]4(C1=CC6=C(C(=C1[C@@H](O[C@@H]3O[C@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)C2)C)[C@@H](N(C)C)C3)C)C[C@]4(O)CC)O)C(=O)C5=C(O)C=CC=C5C6=O)C(OC)=O
• InChI: 1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1
• InChIKey: DNZPQXXGAMXDHH-FCNQEGBTSA-N

Properties

• Density: 1.457g/cm³ (Cal.)
• Boiling point: 817.289°C at 760 mmHg (Cal.)
• Flash point: 448.08°C (Cal.)