Molecule ID: 70697970

IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(3R,4S,5S)-6-[[(2S)-1-[2-[(4R)-4-[4-[(3-amino-3-iminopropyl)carbamoyl]-1,3-thiazol-2-yl]-4,5-dihydro-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Description: The molecule is a glycopeptide antibiotic found in Streptomyces flavoviridis. It has a role as an antimicrobial agent and a bacterial metabolite.

SMILES: Cc1c(C(O)=N[C@H](C(O)=N[C@H](CCO)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCC2=N[C@@H](c3nc(C(O)=NCCC(=N)N)cs3)CS2)C(C)(C)O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N

SELFIES: [C][C][=C][Branch2][#Branch2][O][C][Branch1][C][O][=N][C@H1][Branch2][=Branch1][N][C][Branch1][C][O][=N][C@H1][Branch1][Ring2][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][Branch2][C][Branch1][C][O][=N][C][C][C][=N][C@@H1][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=N][N][=C][S][Ring1][=N][C][S][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Branch2][Ring2][N][O][C@@H1][O][C@@H1][Branch1][C][C][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][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][=Branch1][C][=N][O][C@@H1][Ring1][=N][O][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch2][Ring1][Branch1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][C][C@H1][Branch1][C][N][C][=Branch1][C][=N][O][NH1][C][Ring2][#Branch1][#C][=N]

InChI: InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1

Molecular Properties:
- Polar Surface Area: 730.0 Ų
- LogP: -10.5