Tridecaptin a(sup alpha)

Structural Information

Molecular Formula

C₇₃H₁₁₅N₁₇O₂₀

SMILES

CCCCCCC(CC(=O)N[C@H](C(C)C)C(=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](CC3=CC=CC=C3)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](C)C(=O)O)O

InChI

InChI=1S/C73H115N17O20/c1-9-11-12-16-21-45(93)34-56(94)88-59(39(3)4)70(106)84-49(26-29-74)62(98)78-36-57(95)80-54(37-91)68(104)86-53(33-44-35-77-47-23-18-17-22-46(44)47)67(103)87-55(38-92)69(105)83-50(27-30-75)63(99)82-51(28-31-76)64(100)85-52(32-43-19-14-13-15-20-43)66(102)81-48(24-25-58(96)97)65(101)89-60(40(5)6)71(107)90-61(41(7)10-2)72(108)79-42(8)73(109)110/h13-15,17-20,22-23,35,39-42,45,48-55,59-61,77,91-93H,9-12,16,21,24-34,36-38,74-76H2,1-8H3,(H,78,98)(H,79,108)(H,80,95)(H,81,102)(H,82,99)(H,83,105)(H,84,106)(H,85,100)(H,86,104)(H,87,103)(H,88,94)(H,89,101)(H,90,107)(H,96,97)(H,109,110)/t41-,42-,45?,48-,49+,50-,51+,52-,53+,54+,55-,59+,60-,61+/m0/s1

InChIKey

QETFUGBMXLKUFY-RUKUHQBXSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-(3-hydroxynonanoylamino)-3-methylbutanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2R,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 90684505