Hassallidin d

Structural Information

Molecular Formula

C₈₅H₁₂₉N₁₁O₃₅

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)O)O)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/C85H129N11O35/c1-11-13-14-15-16-17-18-19-20-21-22-23-56(128-84-71(113)72(55(105)38-124-84)131-83-64(88-44(7)100)68(110)66(108)57(37-97)129-83)67(109)81(121)94-62(41(4)99)78(118)95-63-42(5)125-82(122)54(35-48-26-30-50(104)31-27-48)92-80(120)65(43(6)126-85-70(112)69(111)73(127-46(9)102)58(130-85)39-123-45(8)101)96(10)60(107)36-87-74(114)52(32-33-59(86)106)90-75(115)51(12-2)89-76(116)53(34-47-24-28-49(103)29-25-47)91-77(117)61(40(3)98)93-79(63)119/h12,24-31,40-43,52-58,61-73,83-85,97-99,103-105,108-113H,11,13-23,32-39H2,1-10H3,(H2,86,106)(H,87,114)(H,88,100)(H,89,116)(H,90,115)(H,91,117)(H,92,120)(H,93,119)(H,94,121)(H,95,118)/t40-,41?,42?,43?,52-,53-,54+,55-,56?,57-,58-,61-,62?,63?,64-,65?,66-,67?,68-,69-,70+,71+,72-,73-,83+,84+,85+/m1/s1

InChIKey

YKABXFYFYDWAFN-WZFOEOCQSA-N

Compound name

[(2R,3S,4R,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-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate

Related CIDs

• CID 155802025