Molecule ID: 86341926

IUPAC Name: (2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide

Description: The molecule is a cyclodepsipeptide that is isolated from the previously unculturable bacterial species Eleftheria terrae and is active against gram-positive bacteria. It has a role as an antibacterial agent. It is a peptide antibiotic, a cyclodepsipeptide and a macrocycle.

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](C[C@H]2CNC(=N)N2)N=C(O)[C@H](C)N=C(O)[C@H](N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](N=C(O)[C@@H](CCC(=N)O)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O

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

InChI: InChI=1S/C58H95N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,61,74-75H,12-15,21-27H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)(H3,60,62,64)/t28-,29-,30-,31-,32-,33-,35-,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 463.0 Ų
- LogP: 0.1