Molecule ID: 52921663

IUPAC Name: (1S,2S,4S,5R)-6-[(2R,3R,4R,5S,6R)-3-amino-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

Description: The molecule is a glycoside comprising the linear hexasaccharide derivative alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a hexasaccharide derivative. It derives from a myo-inositol.

SMILES: N[C@H]1[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)CO)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O

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

InChI: InChI=1S/C42H73NO35/c43-13-18(54)32(11(5-48)71-37(13)75-35-24(60)22(58)21(57)23(59)25(35)61)74-40-28(64)33(16(52)9(3-46)69-40)76-41-29(65)34(17(53)10(4-47)70-41)77-42-30(66)36(31(73-42)7(49)1-44)78-39-27(63)20(56)15(51)12(72-39)6-67-38-26(62)19(55)14(50)8(2-45)68-38/h7-42,44-66H,1-6,43H2/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19+,20+,21?,22+,23+,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34+,35?,36-,37-,38+,39-,40-,41-,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 602.0 Ų
- LogP: -15.2