Clomocycline
[CAS# 1181-54-0]

Identification

• Name: Clomocycline
• Synonyms: (2Z,4S,4As,5As,6S,12As)-7-Chloro-4-Dimethylamino-6,10,11,12A-Tetrahydroxy-2-[Hydroxy-(Hydroxymethylamino)Methylene]-6-Methyl-4,4A,5,5A-Tetrahydrotetracene-1,3,12-Trione; (2Z,4S,4As,5As,6S,12As)-7-Chloro-4-Dimethylamino-6,10,11,12A-Tetrahydroxy-2-[Hydroxy-(Methylolamino)Methylene]-6-Methyl-4,4A,5,5A-Tetrahydrotetracene-1,3,12-Trione; Clomocycline [Ban:Inn]
• Molecular Formula: C₂₃H₂₅ClN₂O₉
• Molecular Weight: 508.91
• CAS Registry Number: 1181-54-0
• SMILES: [C@@H]34C[C@@H]2[C@](O)(C1=C(Cl)C=CC(=C1C(=C2C(=O)[C@]3(O)C(=O)\C(C(=O)[C@H]4N(C)C)=C(/O)NCO)O)O)C
• InChI: 1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,25,27-29,33-35H,6-7H2,1-3H3/b21-14-/t8-,9-,16-,22-,23-/m0/s1
• InChIKey: BXVOHUQQUBSHLD-XCTBDMBQSA-N

Properties

• Density: 1.705g/cm³ (Cal.)
• Boiling point: 739.677°C at 760 mmHg (Cal.)
• Flash point: 401.142°C (Cal.)