Penimocycline
[CAS# 16259-34-0]

Identification

• Name: Penimocycline
• Synonyms: 6-[[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]Methylamino]-2-Phenyl-Acetyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; 6-[[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]Methylamino]-1-Oxo-2-Phenylethyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; 6-[[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]Methylamino]-2-Phenyl-Acetyl]Amino]-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₃₉H₄₃N₅O₁₂S
• Molecular Weight: 805.86
• CAS Registry Number: 16259-34-0
• EINECS: 240-365-5
• SMILES: [C@@H]23C[C@@H]1[C@](O)(C7=C(C(=C1C(=O)[C@]2(O)C(=O)\C(C(=O)[C@H]3N(C)C)=C(/O)NCNC(C(=O)NC5C4SC(C(N4C5=O)C(O)=O)(C)C)C6=CC=CC=C6)O)C(=CC=C7)O)C
• InChI: 1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40-41,45-46,50,55-56H,14-15H2,1-5H3,(H,42,51)(H,53,54)/b32-23-/t18-,19-,24?,25?,26-,29?,35?,38+,39-/m0/s1
• InChIKey: QRLXBXSKFXJLSE-KIKULAIASA-N

Properties

• Density: 1.625g/cm³ (Cal.)
• Boiling point: 1064.814°C at 760 mmHg (Cal.)
• Flash point: 597.778°C (Cal.)