Molecule ID: 135563699

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-[[8-[[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]amino]-3,8-dioxooctyl]amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is a ganglioside derivative derived from two GM1 skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCC(=O)CCN[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][O][N][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][C][C][N][C@@H1][Branch2][#Branch2][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C118H204N6O62/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-36-62(140)60(53-167-109-93(159)89(155)97(72(49-131)173-109)177-113-95(161)105(185-117(115(163)164)41-64(142)77(120-55(3)135)103(183-117)81(147)66(144)43-125)99(74(51-133)175-113)179-107-79(122-57(5)137)101(85(151)70(47-129)169-107)181-111-91(157)87(153)83(149)68(45-127)171-111)119-40-39-59(139)35-33-34-38-76(146)124-61(63(141)37-32-30-28-26-24-22-20-18-16-14-12-10-8-2)54-168-110-94(160)90(156)98(73(50-132)174-110)178-114-96(162)106(186-118(116(165)166)42-65(143)78(121-56(4)136)104(184-118)82(148)67(145)44-126)100(75(52-134)176-114)180-108-80(123-58(6)138)102(86(152)71(48-130)170-108)182-112-92(158)88(154)84(150)69(46-128)172-112/h31-32,36-37,60-75,77-114,119,125-134,140-145,147-162H,7-30,33-35,38-54H2,1-6H3,(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,146)(H,163,164)(H,165,166)/b36-31+,37-32+/t60-,61-,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,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+,103+,104+,105+,106+,107-,108-,109+,110+,111-,112-,113-,114-,117-,118-/m0/s1

Molecular Properties:
- Polar Surface Area: 1080.0 Ų
- LogP: -10.8