Agrimycin 100
[CAS# 8003-09-6]

Identification

• Name: Agrimycin 100
• Synonyms: (1S,4As,11S,11Ar,12S,12Ar)-3-Acetyl-1-Dimethylamino-4,4A,5,7,11,12-Hexahydroxy-11-Methyl-1,5,5A,11A,12,12A-Hexahydrotetracene-2,6-Dione; 2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,4S,5R,6S)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-Methylamino-Tetrahydropyran-2-Yl]Oxy-4-Formyl-4-Hydroxy-5-Methyl-Tetrahydrofuran-2-Yl]Oxy-5-Guanidino-3,4,6-Trihydroxy-Cyclohexyl]Guanidine; (1S,4As,11S,11Ar,12S,12Ar)-3-Acetyl-1-Dimethylamino-4,4A,5,7,11,12-Hexahydroxy-11-Methyl-1,5,5A,11A,12,12A-Hexahydrotetracene-2,6-Dione; 2-[(1S,2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3-[[(2S,4S,5R,6S)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-Methylamino-2-Tetrahydropyranyl]Oxy]-4-Formyl-4-Hydroxy-5-Methyl-2-Tetrahydrofuranyl]Oxy]-5-Guanidino-3,4,6-Trihydroxycyclohexyl]Guanidine; (1S,4As,11S,11Ar,12S,12Ar)-3-Acetyl-1-Dimethylamino-4,4A,5,7,11,12-Hexahydroxy-11-Methyl-1,5,5A,11A,12,12A-Hexahydrotetracene-2,6-Quinone; 2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,4S,5R,6S)-4,5-Dihydroxy-3-Methylamino-6-Methylol-Tetrahydropyran-2-Yl]Oxy-4-Formyl-4-Hydroxy-5-Methyl-Tetrahydrofuran-2-Yl]Oxy-5-Guanidino-3,4,6-Trihydroxy-Cyclohexyl]Guanidine
• Molecular Formula: C₄₄H₆₆N₈O₂₁
• Molecular Weight: 1043.05
• CAS Registry Number: 8003-09-6
• SMILES: [C@@H]13C(C(O)[C@@]2(O)[C@@H]([C@H]1O)[C@H](N(C)C)C(=O)C(=C2O)C(=O)C)C(=O)C4=C([C@]3(O)C)C=CC=C4O.[C@@H]7(O[C@@H]5O[C@H]([C@@](O)([C@H]5O[C@@H]6O[C@H]([C@H](O)[C@@H](O)C6NC)CO)C=O)C)[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]7O
• InChI: 1S/C23H27NO9.C21H39N7O12/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26;1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-7,13-16,19,21,26,29-33H,1-4H3;4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t13?,14-,15-,16+,19+,21?,22-,23-;5-,6-,7+,8-,9?,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m10/s1
• InChIKey: VLUZARVKSUCHIL-BVQFOJRPSA-N

Properties

• Boiling point: 948.2°C at 760 mmHg (Cal.)
• Flash point: 527.3°C (Cal.)