59979-14-5

Structural Information

Molecular Formula

C₆₃H₉₁N₁₅O₁₈

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]([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)NCC(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CC(=O)O)CC(=O)N)CC(=O)O)CCN)NC(=O)CCCCC(C)CC)C)CC4=CC=CC=C4)CCN

InChI

InChI=1S/C63H91N15O18/c1-6-33(3)15-11-14-20-48(80)77-54-35(5)96-63(95)46(25-36-16-9-8-10-17-36)76-58(90)41(22-24-65)72-61(93)53(34(4)7-2)78-60(92)42(26-37-30-67-39-19-13-12-18-38(37)39)70-49(81)31-68-56(88)45(29-52(85)86)75-59(91)43(27-47(66)79)71-50(82)32-69-55(87)44(28-51(83)84)74-57(89)40(21-23-64)73-62(54)94/h8-10,12-13,16-19,30,33-35,40-46,53-54,67H,6-7,11,14-15,20-29,31-32,64-65H2,1-5H3,(H2,66,79)(H,68,88)(H,69,87)(H,70,81)(H,71,82)(H,72,93)(H,73,94)(H,74,89)(H,75,91)(H,76,90)(H,77,80)(H,78,92)(H,83,84)(H,85,86)/t33?,34-,35+,40+,41-,42-,43+,44-,45+,46-,53-,54-/m0/s1

InChIKey

IESFUUMVTXJOQR-VESAVYSMSA-N

Compound name

2-[(3S,6S,9S,12S,18R,21R,27S,30R,33S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-18-(carboxymethyl)-12-(1H-indol-3-ylmethyl)-34-methyl-33-(6-methyloctanoylamino)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid

Related CIDs

• CID 86278605