Gramicidin A
[CAS# 11029-61-1]

Identification

• Classification: API >> Synthetic anti-infective drugs >> Antifungal drugs
• Name: Gramicidin A
• Synonyms: Valyl Gramicidin A; Prestwick_799
• Molecular Formula: C₉₉H₁₄₀N₂₀O₁₇
• Molecular Weight: 1882.32
• CAS Registry Number: 11029-61-1
• EINECS: 234-259-8
• SMILES: [C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C)CC(C)C)C)C(C)C)C(C)C)C(C)C)CC1=C[NH]C2=C1C=CC=C2)CC(C)C)(CC3=C[NH]C4=C3C=CC=C4)C(=O)N[C@@H](C(=O)N[C@@H](CC5=C[NH]C6=C5C=CC=C6)C(=O)N[C@@H](C(=O)N[C@@H](CC7=C[NH]C8=C7C=CC=C8)C(=O)NCCO)CC(C)C)CC(C)C
• InChI: 1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/t59-,60-,73+,74+,75+,76+,77-,78-,79-,80-,82-,83+,84+,85-/m0/s1
• InChIKey: ZWCXYZRRTRDGQE-LUPIJMBPSA-N