Molecule ID: 132274134

IUPAC Name: (2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2E)-2-[2-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxyethoxyimino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxamide

Description: The molecule is a glycopeptide consisting of the Ara6 epitope attached to a Thr-Thr-Tyr-Val-Val-Asn-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.

SMILES: CC(C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)/C=N/OCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@@H](C)O)[C@@H](C)O)C(O)=N[C@H](C(O)=N[C@@H](CC(=N)O)C(=O)N1CCC[C@H]1C(=N)O)C(C)C

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

InChI: InChI=1S/C70H110N10O38/c1-25(2)42(60(101)75-32(17-40(71)88)64(105)80-13-7-8-33(80)58(72)99)78-61(102)43(26(3)4)77-59(100)31(16-29-9-11-30(87)12-10-29)74-62(103)45(28(6)86)79-63(104)44(27(5)85)76-41(89)18-73-109-15-14-106-65-51(95)48(92)38(114-65)23-107-66-54(98)55(116-70-57(50(94)37(22-84)113-70)118-68-53(97)47(91)35(20-82)111-68)39(115-66)24-108-69-56(49(93)36(21-83)112-69)117-67-52(96)46(90)34(19-81)110-67/h9-12,18,25-28,31-39,42-57,65-70,81-87,90-98H,7-8,13-17,19-24H2,1-6H3,(H2,71,88)(H2,72,99)(H,74,103)(H,75,101)(H,76,89)(H,77,100)(H,78,102)(H,79,104)/b73-18+/t27-,28-,31+,32+,33+,34-,35-,36-,37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51+,52+,53+,54+,55-,56+,57+,65+,66+,67+,68+,69+,70-/m1/s1

Molecular Properties:
- Polar Surface Area: 737.0 Ų
- LogP: -9.1