Molecule ID: 91617599

IUPAC Name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,4'S,4aR,5S,5'R,6'R,7R,8S,8aS)-5'-acetamido-8-[(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'-hydroxy-7-(hydroxymethyl)-3-oxo-6'-[(1R,2R)-1,2,3-trihydroxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-5-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide

Description: The molecule is a sialotetraosylceramide consisting of the disialoganglioside GM1 with a lactone ring formed between C-1 of the NeuNac residue and C-2 of the galactose residue proximal to the ceramide moiety. It is a sialotetraosylceramide and a lactone. 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]3O[C@@]4(C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)C(=O)O[C@@H]23)[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][P][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][O][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][O][C@@][Branch2][Ring1][#C][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][Ring1][P][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][#Branch1][Ring2][Ring1][#Branch1][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/C73H129N3O30/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-96-69-61(94)59(92)62(50(39-80)99-69)101-71-67-66(106-73(72(95)104-67)35-46(85)53(74-42(3)82)65(105-73)55(88)47(86)36-77)63(51(40-81)100-71)102-68-54(75-43(4)83)64(57(90)49(38-79)97-68)103-70-60(93)58(91)56(89)48(37-78)98-70/h31,33,44-51,53-71,77-81,84-86,88-94H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64+,65+,66-,67+,68-,69+,70-,71-,73-/m0/s1

Molecular Properties:
- Polar Surface Area: 509.0 Ų
- LogP: 4.8