Kawaguchipeptin b

Structural Information

Molecular Formula

C₅₈H₇₆N₁₆O₁₈

SMILES

C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=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)N1)CO)CC3=CNC4=CC=CC=C43)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)N)CC(C)C)CC5=CNC6=CC=CC=C65)O

InChI

InChI=1S/C58H76N16O18/c1-26(2)15-34-50(84)68-37(18-43(59)77)49(83)64-24-46(80)65-40(21-47(81)82)55(89)70-39(20-45(61)79)54(88)69-38(19-44(60)78)53(87)67-35(16-28-22-62-32-11-6-4-9-30(28)32)52(86)72-41(25-75)56(90)73-48(27(3)76)58(92)74-14-8-13-42(74)57(91)71-36(51(85)66-34)17-29-23-63-33-12-7-5-10-31(29)33/h4-7,9-12,22-23,26-27,34-42,48,62-63,75-76H,8,13-21,24-25H2,1-3H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,64,83)(H,65,80)(H,66,85)(H,67,87)(H,68,84)(H,69,88)(H,70,89)(H,71,91)(H,72,86)(H,73,90)(H,81,82)/t27-,34+,35+,36+,37+,38+,39+,40+,41+,42+,48+/m1/s1

InChIKey

AFDPMSAJJZIIQX-DMGAWOCMSA-N

Compound name

2-[(3S,6S,9S,12S,15S,18S,24S,27S,30S,33S)-12,15,24-tris(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-9,30-bis(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-18-yl]acetic acid

Related CIDs

• CID 16143430