etamocycline
[CAS# 15590-00-8]

Identification

• Name: etamocycline
• Synonyms: (2Z,4S,4As,5As,6S,12As)-2-[[[2-[[[(Z)-[(4S,4As,5As,6S,12As)-4-Dimethylamino-6,10,11,12A-Tetrahydroxy-6-Methyl-1,3,12-Trioxo-4,4A,5,5A-Tetrahydrotetracen-2-Ylidene]-Hydroxy-Methyl]Amino]Methyl-Methyl-Amino]Ethyl-Methyl-Amino]Methylamino]-Hydroxy-Methylene]-4-Dimethylamino-6,10,11,12A-Tetrahydroxy-6-Methyl-4,4A,5,5A-Tetrahydrotetracene-1,3,12-Trione; (2Z,4S,4As,5As,6S,12As)-2-[[[2-[[[(Z)-[(4S,4As,5As,6S,12As)-4-Dimethylamino-6,10,11,12A-Tetrahydroxy-6-Methyl-1,3,12-Trioxo-4,4A,5,5A-Tetrahydrotetracen-2-Ylidene]-Hydroxymethyl]Amino]Methyl-Methylamino]Ethyl-Methylamino]Methylamino]-Hydroxymethylene]-4-Dimethylamino-6,10,11,12A-Tetrahydroxy-6-Methyl-4,4A,5,5A-Tetrahydrotetracene-1,3,12-Trione; (2Z,4S,4As,5As,6S,12As)-2-[[[2-[[[(Z)-[(4S,4As,5As,6S,12As)-4-Dimethylamino-6,10,11,12A-Tetrahydroxy-1,3,12-Triketo-6-Methyl-4,4A,5,5A-Tetrahydrotetracen-2-Ylidene]-Hydroxy-Methyl]Amino]Methyl-Methyl-Amino]Ethyl-Methyl-Amino]Methylamino]-Hydroxy-Methylene]-4-Dimethylamino-6,10,11,12A-Tetrahydroxy-6-Methyl-4,4A,5,5A-Tetrahydrotetracene-1,3,12-Trione
• Molecular Formula: C₅₀H₆₀N₆O₁₆
• Molecular Weight: 1001.05
• CAS Registry Number: 15590-00-8
• EINECS: 239-653-3
• SMILES: [C@@H]23C[C@@H]1[C@](O)(C8=C(C(=C1C(=O)[C@]2(O)C(=O)\C(C(=O)[C@H]3N(C)C)=C(/O)NCN(CCN(CNC(/O)=C7/C(=O)[C@]5(O)[C@@H](C[C@@H]4[C@](O)(C6=C(C(=C4C5=O)O)C(=CC=C6)O)C)[C@H](N(C)C)C7=O)C)C)O)C(=CC=C8)O)C
• InChI: 1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,51-52,57-60,67-72H,15-20H2,1-8H3/b45-33-,46-34-/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1
• InChIKey: VZQTVOOSWCIUBO-YRTNWDNRSA-N

Properties

• Density: 1.622g/cm³ (Cal.)
• Boiling point: 1101.888°C at 760 mmHg (Cal.)
• Flash point: 620.199°C (Cal.)