Molecule ID: 91850660

IUPAC Name: N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a polysaccharide that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4) in which the mannopyranosyl group attached by a (1->4)-linkage to the 2-acetamidoglucopyranosyl group is substituted at position 6 by an alpha-D-Manp group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-Manp-alpha-D-Manp groups.

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

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

InChI: InChI=1S/C76H128N2O61/c1-15(89)77-29-41(101)56(25(11-87)119-65(29)116)131-66-30(78-16(2)90)42(102)57(26(12-88)128-66)132-72-55(115)60(135-75-64(49(109)37(97)22(8-84)126-75)139-76-63(48(108)36(96)23(9-85)127-76)138-71-54(114)58(38(98)24(10-86)123-71)133-68-50(110)43(103)31(91)17(3-79)120-68)40(100)28(130-72)13-117-67-53(113)59(134-74-62(47(107)35(95)21(7-83)125-74)137-70-52(112)45(105)33(93)19(5-81)122-70)39(99)27(129-67)14-118-73-61(46(106)34(94)20(6-82)124-73)136-69-51(111)44(104)32(92)18(4-80)121-69/h17-76,79-88,91-116H,3-14H2,1-2H3,(H,77,89)(H,78,90)/t17-,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-,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+,73+,74-,75-,76-/m1/s1

Molecular Properties:
- Polar Surface Area: 999.0 Ų
- LogP: -22.3