[c181, manac4]hassallidin d

Structural Information

Molecular Formula

C₉₁H₁₃₇N₁₁O₃₇

SMILES

CCCCCCCCCCCCCCCC(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/C91H137N11O37/c1-13-15-16-17-18-19-20-21-22-23-24-25-26-27-62(136-90-75(119)76(61(113)42-130-90)139-89-70(94-48(7)106)74(118)72(116)63(41-103)137-89)73(117)87(127)100-68(45(4)105)84(124)101-69-46(5)131-88(128)60(39-54-30-34-56(112)35-31-54)98-86(126)71(47(6)132-91-79(135-52(11)110)78(134-51(10)109)77(133-50(9)108)64(138-91)43-129-49(8)107)102(12)66(115)40-93-80(120)58(36-37-65(92)114)96-81(121)57(14-2)95-82(122)59(38-53-28-32-55(111)33-29-53)97-83(123)67(44(3)104)99-85(69)125/h14,28-35,44-47,58-64,67-79,89-91,103-105,111-113,116-119H,13,15-27,36-43H2,1-12H3,(H2,92,114)(H,93,120)(H,94,106)(H,95,122)(H,96,121)(H,97,123)(H,98,126)(H,99,125)(H,100,127)(H,101,124)/b57-14-/t44-,45?,46+,47?,58+,59+,60-,61+,62?,63-,64-,67-,68?,69-,70-,71?,72-,73?,74-,75-,76+,77-,78+,79+,89+,90-,91+/m0/s1

InChIKey

GKYIJIRKACVFGI-CBDJWSQGSA-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-hydroxyoctadecanoyl]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 155802066