[c141, manac4]hassallidin d

Structural Information

Molecular Formula

C₈₇H₁₂₉N₁₁O₃₇

SMILES

CCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)C(N(C(=O)CNC(=O)[C@H](NC(=O)/C(=C/C)/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/C87H129N11O37/c1-13-15-16-17-18-19-20-21-22-23-58(132-86-71(115)72(57(109)38-126-86)135-85-66(90-44(7)102)70(114)68(112)59(37-99)133-85)69(113)83(123)96-64(41(4)101)80(120)97-65-42(5)127-84(124)56(35-50-26-30-52(108)31-27-50)94-82(122)67(43(6)128-87-75(131-48(11)106)74(130-47(10)105)73(129-46(9)104)60(134-87)39-125-45(8)103)98(12)62(111)36-89-76(116)54(32-33-61(88)110)92-77(117)53(14-2)91-78(118)55(34-49-24-28-51(107)29-25-49)93-79(119)63(40(3)100)95-81(65)121/h14,24-31,40-43,54-60,63-75,85-87,99-101,107-109,112-115H,13,15-23,32-39H2,1-12H3,(H2,88,110)(H,89,116)(H,90,102)(H,91,118)(H,92,117)(H,93,119)(H,94,122)(H,95,121)(H,96,123)(H,97,120)/b53-14-/t40-,41?,42+,43?,54+,55+,56-,57+,58?,59-,60-,63-,64?,65-,66-,67?,68-,69?,70-,71-,72+,73-,74+,75+,85+,86-,87+/m0/s1

InChIKey

HMSALCHBAGFTDY-VYUMTOBRSA-N

Compound name

[(2S,3S,4R,5R,6R)-6-[1-[(3S,12R,15Z,18R,21S,24S,25R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxytetradecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-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 155802090