Molecule ID: 70697771

IUPAC Name: [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhept-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

Description: The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.

SMILES: CC[C@H](O)[C@H](C)/C=C/C[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCCCCCCCC(O)=Nc2c(O)nc3cssc2-3)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 225.0 Ų
- LogP: 2.5