Molecule ID: 56927837

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]hexadec-2-enamide

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

SMILES: CCCCCCCCCCCCC/C=C/C(O)=N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C39H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(2)45)31(51)30(50)24(20-44)57-37)19-22(46)35-33(53)34(54)36(58-35)43-18-17-26(48)42-39(43)55/h15-18,22-24,27-38,44,46,49-54H,3-14,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48,55)/b16-15+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1

Molecular Properties:
- Polar Surface Area: 306.0 Ų
- LogP: 1.1