Kawaguchipeptin a

Structural Information

Molecular Formula

C₆₈H₉₂N₁₆O₁₈

SMILES

C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=CC=CC=C54)CC=C(C)C)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)N6[C@@H](C[C@@]7([C@H]6NC8=CC=CC=C87)CC=C(C)C)C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)N)CC(C)C)O

InChI

InChI=1S/C68H92N16O18/c1-32(2)18-20-67-28-47-61(99)78-45(31-85)59(97)81-54(35(7)86)64(102)82-22-12-17-46(82)63(101)84-48(29-68(21-19-33(3)4)37-14-9-11-16-39(37)80-66(68)84)60(98)76-40(23-34(5)6)56(94)74-41(24-49(69)87)55(93)72-30-52(90)73-43(27-53(91)92)58(96)75-42(25-50(70)88)57(95)77-44(26-51(71)89)62(100)83(47)65(67)79-38-15-10-8-13-36(38)67/h8-11,13-16,18-19,34-35,40-48,54,65-66,79-80,85-86H,12,17,20-31H2,1-7H3,(H2,69,87)(H2,70,88)(H2,71,89)(H,72,93)(H,73,90)(H,74,94)(H,75,96)(H,76,98)(H,77,95)(H,78,99)(H,81,97)(H,91,92)/t35-,40-,41+,42+,43+,44+,45+,46+,47+,48+,54+,65+,66+,67+,68+/m1/s1

InChIKey

SZGKSIQFXTWZJY-XNLLDMJTSA-N

Compound name

2-[(3S,9S,12S,15S,17S,25S,28S,31S,34S,40S,43R,46S,48S,56S)-28,31,40-tris(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,48-bis(3-methylbut-2-enyl)-43-(2-methylpropyl)-2,8,11,14,27,30,33,36,39,42,45-undecaoxo-1,7,10,13,24,26,29,32,35,38,41,44,55-tridecazaoctacyclo[44.10.0.03,7.015,26.017,25.018,23.048,56.049,54]hexapentaconta-18,20,22,49,51,53-hexaen-34-yl]acetic acid

Related CIDs

• CID 139585190