[manac4]hassallidin d

Structural Information

Molecular Formula

C₈₉H₁₃₃N₁₁O₃₇

SMILES

CCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)[C@@H](NC(=O)C(N(C(=O)CNC(=O)[C@H](NC(=O)C(=CC)NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC4=CC=C(C=C4)O)C)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O

InChI

InChI=1S/C89H133N11O37/c1-13-15-16-17-18-19-20-21-22-23-24-25-60(134-88-73(117)74(59(111)40-128-88)137-87-68(92-46(7)104)72(116)70(114)61(39-101)135-87)71(115)85(125)98-66(43(4)103)82(122)99-67-44(5)129-86(126)58(37-52-28-32-54(110)33-29-52)96-84(124)69(45(6)130-89-77(133-50(11)108)76(132-49(10)107)75(131-48(9)106)62(136-89)41-127-47(8)105)100(12)64(113)38-91-78(118)56(34-35-63(90)112)94-79(119)55(14-2)93-80(120)57(36-51-26-30-53(109)31-27-51)95-81(121)65(42(3)102)97-83(67)123/h14,26-33,42-45,56-62,65-77,87-89,101-103,109-111,114-117H,13,15-25,34-41H2,1-12H3,(H2,90,112)(H,91,118)(H,92,104)(H,93,120)(H,94,119)(H,95,121)(H,96,124)(H,97,123)(H,98,125)(H,99,122)/t42-,43?,44?,45?,56-,57-,58+,59-,60?,61-,62-,65-,66?,67?,68-,69?,70-,71?,72-,73+,74-,75-,76+,77+,87+,88+,89+/m1/s1

InChIKey

YKDZQOPOUKWYEO-CDMIYNNJSA-N

Compound name

[(2R,3R,4S,5S,6S)-6-[1-[(3S,12R,18R,21R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

Related CIDs

• CID 155802439