N(alpha)-Dinitrofluorobenzyl-Hirudin (54-64)
[CAS# 127761-72-2]

Identification

• Name: N(alpha)-Dinitrofluorobenzyl-Hirudin (54-64)
• Synonyms: Hirudin (54-64), N(Alpha)-Dinitrofluorobenzyl-; N(Alpha)-(Dinitrifluorobenzyl)Hirudin (54-64)
• Molecular Formula: C₆₈H₈₈FN₁₃O₂₇
• Molecular Weight: 1538.51
• CAS Registry Number: 127761-72-2
• SMILES: [C@H](C(=O)O)(NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]1N(CCC1)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNCC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])F)=O)CC(=O)O)=O)CC3=CC=CC=C3)=O)CCC(=O)O)=O)CCC(=O)O)=O)[C@H](CC)C)=O)=O)CCC(=O)O)=O)CCC(=O)O)=O)CC4=CC=C(O)C=C4)=O)CC(C)C
• InChI: 1S/C68H88FN13O27/c1-5-35(4)58(67(103)80-25-9-12-49(80)66(102)75-43(19-23-55(89)90)60(96)72-42(18-22-54(87)88)61(97)76-46(28-37-13-15-39(83)16-14-37)64(100)78-48(68(104)105)26-34(2)3)79-62(98)44(20-24-56(91)92)73-59(95)41(17-21-53(85)86)74-63(99)45(27-36-10-7-6-8-11-36)77-65(101)47(30-57(93)94)71-52(84)33-70-32-38-29-40(69)51(82(108)109)31-50(38)81(106)107/h6-8,10-11,13-16,29,31,34-35,41-49,58,70,83H,5,9,12,17-28,30,32-33H2,1-4H3,(H,71,84)(H,72,96)(H,73,95)(H,74,99)(H,75,102)(H,76,97)(H,77,101)(H,78,100)(H,79,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,104,105)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-/m0/s1
• InChIKey: CLINWUHYIRWEBK-OLSQCLKESA-N

Properties

• Density: 1.423g/cm³ (Cal.)
• Boiling point: 1847.1°C at 760 mmHg (Cal.)
• Flash point: 1070.9°C (Cal.)