Circulin B

Molecular Formula: C₅₂H₉₈N₁₆O₁₃

InChI: InChI=1/C52H98N16O13/c1-9-29(6)40-51(80)63-34(16-22-55)43(72)61-36(18-24-57)48(77)67-41(30(7)69)50(79)58-25-19-37(46(75)60-33(15-21-54)45(74)65-38(26-28(4)5)49(78)66-40)62-44(73)35(17-23-56)64-52(81)42(31(8)70)68-47(76)32(14-20-53)59-39(71)13-11-10-12-27(2)3/h27-38,40-42,69-70H,9-26,53-57H2,1-8H3,(H,58,79)(H,59,71)(H,60,75)(H,61,72)(H,62,73)(H,63,80)(H,64,81)(H,65,74)(H,66,78)(H,67,77)(H,68,76)/t29-,30+,31+,32-,33-,34-,35u,36+,37-,38-,40?,41?,42?/m0/s1/f/h58-68H

InChIKey: InChIKey=DRHFCEIZVVAMEH-PREXSGSKDF
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)CCN)CCN

Names:
    Circulin B
    N-[(1S)-3-amino-1-[[(2R)-1-[[3-amino-1-[[(6R,9S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-6-methyl-heptanamide
    20905-50-4

Registries:
    PubChem CID 65277
    PubChem ID 207246