Vorenicol
[CAS# 81391-23-3]

Identification

• Name: Vorenicol
• Synonyms: (2Z)-2-(Amino-Hydroxy-Methylene)-4-Dimethylamino-5,6,10,11,12A-Pentahydroxy-6-Methyl-4,4A,5,5A-Tetrahydrotetracene-1,3,12-Trione; 2,2-Dichloro-N-[(1R,2R)-2-Hydroxy-1-(Hydroxymethyl)-2-(4-Nitrophenyl)Ethyl]Acetamide; [2-[(8S,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-Dihydroxy-10,13,16-Trimethyl-3-Oxo-6,7,8,11,12,14,15,16-Octahydrocyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethyl] Pyridine-4-Carboxylate; Isonicotinic Acid; (2Z)-2-(Amino-Hydroxymethylene)-4-Dimethylamino-5,6,10,11,12A-Pentahydroxy-6-Methyl-4,4A,5,5A-Tetrahydrotetracene-1,3,12-Trione; 2,2-Dichloro-N-[(1R,2R)-2-Hydroxy-1-(Hydroxymethyl)-2-(4-Nitrophenyl)Ethyl]Acetamide
• Molecular Formula: C₆₇H₇₃Cl₂FN₆O₂₂
• Molecular Weight: 1404.25
• CAS Registry Number: 81391-23-3
• SMILES: [C@]14([C@H]([C@H]3C(F)([C@@H](O)C1)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@H]([C@]4(O)C(=O)COC(=O)C5=CC=NC=C5)C)C.[C@H](NC(=O)C(Cl)Cl)([C@H](O)C6=CC=C([N+]([O-])=O)C=C6)CO.C7=CC=C(O)C9=C7C(O)(C8C(O)C%10C(O)(C(=O)C8=C9O)C(=O)\C(C(=O)C%10N(C)C)=C(/O)N)C.O=C(O)C%11=CC=NC=C%11
• InChI: 1S/C28H32FNO6.C22H24N2O9.C11H12Cl2N2O5.C6H5NO2/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17;1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;8-6(9)5-1-3-7-4-2-5/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3;4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;1-4,8-10,16-17H,5H2,(H,14,18);1-4H,(H,8,9)/b;20-11-;;/t16-,20+,21+,22+,25+,26+,27?,28+;;8-,9-;/m1.1./s1
• InChIKey: RCAYDPKHMYTCMB-SQBZDEIRSA-N

Properties

• Boiling point: 676°C at 760 mmHg (Cal.)
• Flash point: 362.6°C (Cal.)