Molecule ID: 72715802

IUPAC Name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a decasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched nonasaccharide unit.

SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCCN)O[C@H](CO)[C@H]2O)[C@H](O)[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](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]5O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O

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

InChI: InChI=1S/C63H109NO49/c1-14-24(73)45(40(89)57(95-14)107-47-29(78)19(9-68)97-54(39(47)88)94-5-3-4-64)106-60-44(93)50(32(81)22(12-71)101-60)110-63-53(113-56-38(87)35(84)27(76)17(7-66)99-56)51(33(82)23(13-72)104-63)111-61-42(91)48(30(79)20(10-69)102-61)108-58-41(90)46(25(74)15(2)96-58)105-59-43(92)49(31(80)21(11-70)100-59)109-62-52(36(85)28(77)18(8-67)103-62)112-55-37(86)34(83)26(75)16(6-65)98-55/h14-63,65-93H,3-13,64H2,1-2H3/t14-,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+,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-/m0/s1

Molecular Properties:
- Polar Surface Area: 797.0 Ų
- LogP: -16.0