Mersacidin
[CAS# 128104-18-7]

Identification

• Name: Mersacidin
• Molecular Formula: C₈₀H₁₂₈N₂₀O₂₁S₄
• Molecular Weight: 1834.25
• CAS Registry Number: 128104-18-7
• SMILES: [C@@H]2(N(C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N)CS)CC)CC1=CC=CC=C1)CC)CC(C)C)CCC2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(S)=C)[C@H](CC)C)CS)CCC(=O)O)=C)CC)CC(C)C)CC)CS)C(C)C
• InChI: 1S/C80H128N20O21S4/c1-15-43(12)65(79(120)87-45(14)125)99-76(117)57(39-124)96-72(113)52(27-28-63(105)106)92-66(107)44(13)86-68(109)48(16-2)89-73(114)53(30-40(6)7)93-70(111)50(18-4)91-75(116)56(38-123)97-78(119)64(42(10)11)98-62(104)36-84-60(102)34-82-59(101)33-83-61(103)35-85-77(118)58-26-23-29-100(58)80(121)55(31-41(8)9)95-71(112)51(19-5)90-74(115)54(32-46-24-21-20-22-25-46)94-69(110)49(17-3)88-67(108)47(81)37-122/h20-22,24-25,40-43,47-58,64-65,122-125H,13-19,23,26-39,81H2,1-12H3,(H,82,101)(H,83,103)(H,84,102)(H,85,118)(H,86,109)(H,87,120)(H,88,108)(H,89,114)(H,90,115)(H,91,116)(H,92,107)(H,93,111)(H,94,110)(H,95,112)(H,96,113)(H,97,119)(H,98,104)(H,99,117)(H,105,106)/t43-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1
• InChIKey: JGGHZZDYVUZKDW-JVZLEVGOSA-N

Properties

• Density: 1.262g/cm³ (Cal.)
• Boiling point: 2008°C at 760 mmHg (Cal.)
• Flash point: 1168.2°C (Cal.)