A-54145 b

Structural Information

Molecular Formula

C₇₃H₁₁₁N₁₇O₂₇

SMILES

CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@H](C(=O)N)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN(C3=O)C)C)CC(=O)O)CCCCN)[C@H](C(=O)O)OC)CC(=O)N)[C@H](C)CC(=O)O)[C@@H](C)CC)C

InChI

InChI=1S/C73H111N17O27/c1-9-11-12-13-14-15-16-24-48(92)80-44(29-39-32-77-41-22-18-17-21-40(39)41)65(106)83-43(25-26-51(95)96)64(105)88-57(59(101)61(76)102)70(111)87-56-38(6)117-73(115)55(35(3)10-2)86-69(110)54(36(4)28-52(97)98)85-67(108)45(30-47(75)91)81-49(93)33-78-68(109)58(60(116-8)72(113)114)89-63(104)42(23-19-20-27-74)82-66(107)46(31-53(99)100)84-62(103)37(5)79-50(94)34-90(7)71(56)112/h17-18,21-22,32,35-38,42-46,54-60,77,101H,9-16,19-20,23-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1

InChIKey

IXYMYSZPMWIOEU-KRNKDTLPSA-N

Compound name

(4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 101415128