Molecule ID: 139600836

IUPAC Name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-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-4-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-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]octadecanamide

Description: The molecule is a ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. 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(CO)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)CCCCCCCCCCCCCCCCC

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][=Branch2][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][=Branch1][O][C@][Branch1][Ring1][C][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][Ring1][C@H1][Ring2][Branch1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][P][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C73H133N3O30/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-53(88)76-45(46(85)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-97-70-62(95)60(93)64(51(39-80)100-70)102-72-63(96)68(106-73(42-82)35-47(86)54(74-43(3)83)67(105-73)56(89)48(87)36-77)65(52(40-81)101-72)103-69-55(75-44(4)84)66(58(91)50(38-79)98-69)104-71-61(94)59(92)57(90)49(37-78)99-71/h31,33,45-52,54-72,77-82,85-87,89-96H,5-30,32,34-42H2,1-4H3,(H,74,83)(H,75,84)(H,76,88)/b33-31+/t45-,46+,47-,48+,49+,50+,51+,52+,54+,55+,56+,57-,58-,59-,60+,61+,62+,63+,64+,65-,66+,67+,68+,69-,70+,71-,72-,73-/m0/s1

Molecular Properties:
- Polar Surface Area: 524.0 Ų
- LogP: 3.7