Stellettapeptin a

Structural Information

Molecular Formula

C₆₇H₁₀₈N₁₆O₂₃

SMILES

C[C@@H]1[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)N([C@H](C(=O)O1)C)C)[C@@H](C2=CC=C(C=C2)O)OC)CCC(=O)N)C)CC(C)C)COC)NC(=O)[C@H]([C@@H](C)[C@@H](C)C(=O)N)NC(=O)[C@H]([C@H](C)N)NC(=O)[C@@H]([C@@H](CC(=O)N)O)NC(=O)[C@@H]([C@@H](C(=O)N)O)NC(=O)CC(/C=C\C(C)CC(C)C)O

InChI

InChI=1S/C67H108N16O23/c1-29(2)23-31(5)15-18-39(85)25-46(89)76-52(54(91)57(72)93)64(100)80-51(43(86)26-45(70)88)63(99)78-49(34(8)68)61(97)77-48(32(6)33(7)56(71)92)60(96)79-50-36(10)106-67(103)35(9)82(11)66(102)53(55(105-14)37-16-19-38(84)20-17-37)81-59(95)42(21-22-44(69)87)83(12)65(101)40(24-30(3)4)74-47(90)27-73-58(94)41(28-104-13)75-62(50)98/h15-20,29-36,39-43,48-55,84-86,91H,21-28,68H2,1-14H3,(H2,69,87)(H2,70,88)(H2,71,92)(H2,72,93)(H,73,94)(H,74,90)(H,75,98)(H,76,89)(H,77,97)(H,78,99)(H,79,96)(H,80,100)(H,81,95)/b18-15-/t31?,32-,33+,34-,35-,36+,39?,40-,41+,42-,43+,48-,49-,50+,51+,52+,53+,54-,55+/m0/s1

InChIKey

KEZVOQUMZZDURK-NPLZOGQFSA-N

Compound name

(2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(2R,3R)-5-amino-2-[[(2R,3S)-4-amino-3-hydroxy-2-[[(Z)-3-hydroxy-6,8-dimethylnon-4-enoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-oxopentanoyl]amino]butanoyl]amino]-N'-[(3S,6R,9S,12S,18R,21R,22R)-9-(3-amino-3-oxopropyl)-6-[(R)-(4-hydroxyphenyl)-methoxymethyl]-18-(methoxymethyl)-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2,3-dimethylpentanediamide

Related CIDs

• CID 129901066