Molecule ID: 92136174

IUPAC Name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 branched amino oligosaccharide that is a pentacosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear undecasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.

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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12N=C(C)O)[C@H]%11O)[C@H](O)[C@H]%10N=C(C)O)[C@H]9O)[C@H](O)[C@H]8N=C(C)O)[C@H]7O)[C@H](O)[C@H]6N=C(C)O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12N=C(C)O)[C@H]%11O)[C@H](O)[C@H]%10N=C(C)O)[C@H]9O)[C@H](O)[C@H]8N=C(C)O)[C@H]7O)[C@H](O)[C@H]6N=C(C)O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[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][Branch3][Ring2][Ring2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch3][Ring2][C][P][O][C@@H1][O][C@H1][Branch2][P][#C][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][Branch2][=C][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=N][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][Ring1][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][Ring1][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][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][N][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][#Branch1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][S][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch2][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch2][=Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][P][=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][Branch2][=C][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=N][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][Ring1][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][Ring1][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][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][N][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][#Branch1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][S][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch2][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch2][=Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring3][Ring1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring3][Ring1][Ring2][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring3][Ring1][Branch1][Ring1][O]

InChI: InChI=1S/C174H288N12O126/c1-38(211)175-75-100(236)127(62(25-199)265-150(75)263)290-151-76(176-39(2)212)101(237)138(65(28-202)278-151)301-172-126(262)147(310-174-149(115(251)90(226)53(16-190)277-174)312-161-86(186-49(12)222)111(247)137(73(36-210)288-161)300-171-125(261)146(98(234)61(24-198)275-171)309-159-84(184-47(10)220)109(245)135(71(34-208)286-159)298-169-123(259)144(96(232)59(22-196)273-169)307-157-82(182-45(8)218)107(243)133(69(32-206)284-157)296-167-121(257)142(94(230)57(20-194)271-167)305-155-80(180-43(6)216)105(241)131(67(30-204)282-155)294-165-119(255)140(92(228)55(18-192)269-165)303-153-78(178-41(4)214)103(239)129(64(27-201)280-153)292-163-117(253)113(249)88(224)51(14-188)267-163)99(235)74(289-172)37-264-173-148(114(250)89(225)52(15-189)276-173)311-160-85(185-48(11)221)110(246)136(72(35-209)287-160)299-170-124(260)145(97(233)60(23-197)274-170)308-158-83(183-46(9)219)108(244)134(70(33-207)285-158)297-168-122(258)143(95(231)58(21-195)272-168)306-156-81(181-44(7)217)106(242)132(68(31-205)283-156)295-166-120(256)141(93(229)56(19-193)270-166)304-154-79(179-42(5)215)104(240)130(66(29-203)281-154)293-164-118(254)139(91(227)54(17-191)268-164)302-152-77(177-40(3)213)102(238)128(63(26-200)279-152)291-162-116(252)112(248)87(223)50(13-187)266-162/h50-174,187-210,223-263H,13-37H2,1-12H3,(H,175,211)(H,176,212)(H,177,213)(H,178,214)(H,179,215)(H,180,216)(H,181,217)(H,182,218)(H,183,219)(H,184,220)(H,185,221)(H,186,222)/t50-,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-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112+,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150-,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174-/m1/s1

Molecular Properties:
- Polar Surface Area: 2120.0 Ų
- LogP: -48.0