(e,2s,5r,8r,9s)-10-[(2r,3r,4r,5s,6r)-6-[(1s,2r,3s,5r)-12-[(1r,3s,5s,7r)-5-[(8s,9s)-9-[(2s,4r,5r,6s)-6-[(e,2s,3s,6s,9r,10r)-10-[(2s,4r,5s,6r)-6-[(2r,3r)-4-[(2r,3s,4r,5r,6s)-6-[(2s,3z,5e,8r,9s,10r,12z,17s,18r,19r,20r)-21-[(2r,3r,4r,5s,6r)-6-[(z,3r,4r)-5-[(1s,3r,5r,7r)-7-[2-[(2r,3r,5s)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-n-[(e)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-7-methyldec-6-enamide

Structural Information

Molecular Formula

C₁₂₇H₂₁₉N₃O₅₃

SMILES

C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H]([C@@H]([C@@H]3C[C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CCCCCCC[C@H](C[C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](CC[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)C

InChI

InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64-,65-,67+,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78-,79+,80-,81-,82+,83+,84+,85+,86-,87-,88+,89+,90-,91+,92+,93+,94-,95+,96-,97+,98-,99+,100+,101-,102+,104+,105+,106-,107+,108-,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,125+,126-,127-/m0/s1

InChIKey

QJZSVGZHSZCZHY-GLWSCBSRSA-N

Compound name

(E,2S,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,5R)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2S,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-7-methyldec-6-enamide

Related CIDs

• CID 155802285