Tridecaptin b

Structural Information

Molecular Formula

C₆₇H₁₁₁N₁₇O₂₀

SMILES

CCCCCCCCC(=O)NCC(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)O

InChI

InChI=1S/C67H111N17O20/c1-8-11-12-13-14-15-20-50(88)72-31-51(89)74-43(23-26-68)57(93)73-32-52(90)75-47(33-85)62(98)79-46(29-39-30-71-41-19-17-16-18-40(39)41)61(97)80-48(34-86)63(99)77-44(24-27-69)58(94)76-45(25-28-70)60(96)83-55(37(6)9-2)65(101)78-42(21-22-53(91)92)59(95)82-54(36(4)5)64(100)84-56(38(7)10-3)66(102)81-49(35-87)67(103)104/h16-19,30,36-38,42-49,54-56,71,85-87H,8-15,20-29,31-35,68-70H2,1-7H3,(H,72,88)(H,73,93)(H,74,89)(H,75,90)(H,76,94)(H,77,99)(H,78,101)(H,79,98)(H,80,97)(H,81,102)(H,82,95)(H,83,96)(H,84,100)(H,91,92)(H,103,104)/t37-,38-,42-,43+,44-,45+,46+,47+,48-,49-,54-,55-,56+/m0/s1

InChIKey

BVFRTAWSTQFQAB-ORLOFULJSA-N

Compound name

(4S)-4-[[(2S,3S)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[2-(nonanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 90684506