Kahalalide A

Molecular Formula: C₄₆H₆₇N₇O₁₁

InChI: InChI=1/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27u,28-,29+,32-,33-,34-,35-,36+,37-,38-/m1/s1/f/h47-53H

InChIKey: InChIKey=WEBZVDAMOOBHRC-ODPNJOIBDA
SMILES: CCC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)C)CC3=CC=CC=C3)CC(C)C)C(C)O)CO)C

Names:
    Kahalalide A
    L-Serine, N-(N-(N-(N-(N-(N-(N-(2-methyl-1-oxobutyl)-D-phenylalanyl)-L-threonyl)-D-leucyl)-D-phenylalanyl)-D-leucyl)-L-threonyl)-, rho-lactone
    N-[(1R)-1-[[(3S,6R,9S,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]carbamoyl]-2-phenyl-ethyl]-2-methyl-butanamide
    179733-11-0

Registries:
    PubChem CID 72942
    PubChem ID 215186