Molecule ID: 138756230

IUPAC Name: (2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-(6-azidohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-[(2R,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2R,3S,4S,5R)-5-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is an oligosaccharide derivative, a glycoside and an azide. It contains an alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-yl group.

SMILES: [N-]=[N+]=NCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@@H]7O)[C@@H](O[C@H]7O[C@H](CO[C@H]8O[C@H](CO)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

SELFIES: [N-1][=N+1][=N][C][C][C][C][C][C][O][C@H1][O][C@H1][Branch2][=C][#Branch2][C][O][C@H1][O][C@H1][Branch2][=N][Branch1][C][O][C@H1][O][C@H1][Branch2][#Branch2][=N][C][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][O][C@H1][Branch2][#Branch1][Ring2][C][O][C@H1][O][C@H1][Branch2][=Branch1][Ring1][C][O][C@H1][O][C@H1][Branch2][Ring1][C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Branch2][Ring1][P][O][C@H1][O][C@H1][Branch2][Ring1][C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Ring2][Ring2][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][N][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][=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][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch2][N][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][#Branch1][O]

InChI: InChI=1S/C72H121N3O55/c73-75-74-5-3-1-2-4-6-107-61-53(102)44(93)35(84)23(120-61)11-111-66-55(104)45(94)36(85)24(121-66)16-114-72-60(130-70-56(105)43(92)32(81)20(8-77)119-70)47(96)38(87)26(126-72)17-115-71-59(46(95)37(86)25(125-71)12-110-65-54(103)42(91)31(80)19(7-76)116-65)129-69-52(101)41(90)29(124-69)15-109-64-50(99)39(88)27(122-64)13-112-67-57(106)58(30(127-67)18-113-63-49(98)34(83)22(10-79)118-63)128-68-51(100)40(89)28(123-68)14-108-62-48(97)33(82)21(9-78)117-62/h19-72,76-106H,1-18H2/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+/m1/s1

Molecular Properties:
- Polar Surface Area: 863.0 Ų
- LogP: -18.0