beta-Isorhodomycinone
[CAS# 80930-57-0]

Identification

• Name: beta-Isorhodomycinone
• Synonyms: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-Dimethylamino-5-[(2S,4S,5S,6S)-4-Hydroxy-6-Methyl-5-[(2R,6S)-6-Methyl-5-Oxo-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-9-Ethyl-1,4,6,9,10,11-Hexahydroxy-8,10-Dihydro-7H-Tetracene-5,12-Dione; (7S,9R,10R)-7-[[(2R,4S,5S,6S)-4-Dimethylamino-5-[[(2S,4S,5S,6S)-4-Hydroxy-6-Methyl-5-[[(2R,6S)-6-Methyl-5-Oxo-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-6-Methyl-2-Tetrahydropyranyl]Oxy]-9-Ethyl-1,4,6,9,10,11-Hexahydroxy-8,10-Dihydro-7H-Tetracene-5,12-Dione; (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-Dimethylamino-5-[(2S,4S,5S,6S)-4-Hydroxy-5-[(2R,6S)-5-Keto-6-Methyl-Tetrahydropyran-2-Yl]Oxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-9-Ethyl-1,4,6,9,10,11-Hexahydroxy-8,10-Dihydro-7H-Tetracene-5,12-Quinone
• Molecular Formula: C₄₀H₅₁NO₁₆
• Molecular Weight: 801.84
• CAS Registry Number: 80930-57-0
• SMILES: [C@@H]5(O[C@@H]3O[C@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O[C@@H]1O[C@H](C(=O)CC1)C)[C@@H](O)C2)C)[C@@H](N(C)C)C3)C)C4=C(O)C7=C(C(=C4[C@@H](O)[C@](O)(C5)CC)O)C(=O)C6=C(O)C=CC(=C6C7=O)O
• InChI: 1S/C40H51NO16/c1-7-40(51)14-23(29-32(39(40)50)36(49)31-30(35(29)48)33(46)27-20(43)8-9-21(44)28(27)34(31)47)55-25-12-18(41(5)6)37(16(3)53-25)57-26-13-22(45)38(17(4)54-26)56-24-11-10-19(42)15(2)52-24/h8-9,15-18,22-26,37-39,43-45,48-51H,7,10-14H2,1-6H3/t15-,16-,17-,18-,22-,23-,24-,25-,26-,37+,38+,39+,40+/m0/s1
• InChIKey: CHGJHKQZZYYATJ-MGUWIHFFSA-N

Properties

• Density: 1.525g/cm³ (Cal.)
• Boiling point: 897.256°C at 760 mmHg (Cal.)
• Flash point: 496.443°C (Cal.)