Molecule ID: 16156566

IUPAC Name: 2-[(1S,18S,21E,28S,29S,30S)-30-[[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide

Description: The molecule is a heterodetic cyclic peptide isolated from Amycolatopsis fastidiosa. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.

SMILES: C=C(N=C(O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(O)=N[C@@H]([C@@H](C)O)C(O)=N/C(=C(\C)OC)c2nc(cs2)C(O)=N[C@@H]2c4nc(cs4)C(O)=N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@]6(C)OCN(C)[C@@H]6[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(=N)O

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

InChI: InChI=1S/C61H58N14O18S5/c1-22(48(62)78)63-49(79)31-18-97-57(68-31)42-36(77)11-27-41(70-42)30-16-95-55(65-30)29-15-90-59(84)44-28-14-88-45(46(60(85)89-13-26-9-8-10-35(38(26)28)75(44)86)93-37-12-61(5)47(25(4)92-37)74(6)21-91-61)43(58-69-32(19-98-58)50(80)64-29)73-52(82)34-20-96-56(67-34)40(24(3)87-7)72-53(83)39(23(2)76)71-51(81)33-17-94-54(27)66-33/h8-11,16-20,23,25,29,37,39,43,45-47,76-77,86H,1,12-15,21H2,2-7H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1

Molecular Properties:
- Polar Surface Area: 575.0 Ų
- LogP: 3.9