Molecule ID: 9810000

IUPAC Name: [8-oxo-8-[(2,2,5-trioxo-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-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

Description: The molecule is a sulfone 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 a sulfone, an enoate ester and a lactam.

SMILES: C/C(=C\C(=O)OCCCCCCCC(O)=NC1=C2SS(=O)(=O)C=C2N=C1O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C30H44N2O11S2/c1-17(19(3)33)10-9-11-20-15-43-28(27(38)26(20)37)25(36)18(2)14-23(35)42-13-8-6-4-5-7-12-22(34)32-24-29-21(31-30(24)39)16-45(40,41)44-29/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 243.0 Ų
- LogP: 1.1