Molecule ID: 56927841

IUPAC Name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-15-methylhexadec-2-enamide

Description: The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2N=C(O)/C=C/CCCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C40H66N4O16/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(3)46)32(52)31(51)25(20-45)58-38)19-23(47)36-34(54)35(55)37(59-36)44-18-17-27(49)43-40(44)56/h14,16-18,21,23-25,28-39,45,47,50-55H,4-13,15,19-20H2,1-3H3,(H,41,46)(H,42,48)(H,43,49,56)/b16-14+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1

Molecular Properties:
- Polar Surface Area: 306.0 Ų
- LogP: 1.3