Cinnapeptin

Structural Information

Molecular Formula

C₇₂H₁₀₁N₁₁O₁₇

SMILES

C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CO1)C(C(C)C)O)[C@@H](C)O)CC2=CC=C(C=C2)O)CO)[C@H](C(C)C)O)CCCCN)CC3=CC=C(C=C3)O)CC(C)C)CC4=CC=CC=C4)NC(=O)/C=C/C5=CC=CC=C5C

InChI

InChI=1S/C72H101N11O17/c1-39(2)33-52-65(92)76-53(35-46-22-27-49(86)28-23-46)66(93)74-51(21-15-16-32-73)64(91)83-61(63(90)41(5)6)72(99)79-56(37-84)69(96)77-55(36-47-24-29-50(87)30-25-47)68(95)82-59(43(8)85)70(97)80-57(62(89)40(3)4)38-100-44(9)60(81-58(88)31-26-48-20-14-13-17-42(48)7)71(98)78-54(67(94)75-52)34-45-18-11-10-12-19-45/h10-14,17-20,22-31,39-41,43-44,51-57,59-63,84-87,89-90H,15-16,21,32-38,73H2,1-9H3,(H,74,93)(H,75,94)(H,76,92)(H,77,96)(H,78,98)(H,79,99)(H,80,97)(H,81,88)(H,82,95)(H,83,91)/b31-26+/t43-,44-,51-,52+,53-,54-,55+,56+,57-,59-,60-,61+,62?,63+/m1/s1

InChIKey

MWADPICVQSLLSV-GSJUHUDTSA-N

Compound name

(E)-N-[(3R,6R,9S,12S,15S,18R,21R,24S,27R,30R,31R)-18-(4-aminobutyl)-27-benzyl-6-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-[(1S)-1-hydroxy-2-methylpropyl]-3-(1-hydroxy-2-methylpropyl)-9,21-bis[(4-hydroxyphenyl)methyl]-31-methyl-24-(2-methylpropyl)-5,8,11,14,17,20,23,26,29-nonaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-(2-methylphenyl)prop-2-enamide

Related CIDs

• CID 169492303