Molecule ID: 45273081

IUPAC Name: (2E,4E,6E)-7-[(2S,3R,4aS,4bS,5'S,6R,7R,8S,8aR,10aR)-5'-[[(2S)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-6-acetyloxy-8-hydroxy-4a,7-dimethyl-2',4,4'-trioxospiro[2,4b,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-3,3'-oxolane]-2-yl]hepta-2,4,6-trienoic acid

Description: The molecule is an organic heterotetracyclic compound isolated from the bacterial strain Streptomyces lucensis MA7349 and has been shown to exhibit antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an organic heterotetracyclic compound, an oxaspiro compound, a dicarboxylic acid, an acetate ester, a ketolactone, a member of acetamides and an organic sulfide.

SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C[C@H]3C[C@@H](/C=C/C=C/C=C/C(=O)O)[C@@]4(C(=O)O[C@H](CSC[C@@H](N=C(C)O)C(=O)O)C4=O)C(=O)[C@@]32C)[C@H](O)[C@H]1C

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

InChI: InChI=1S/C34H41NO12S/c1-17-25(46-19(3)37)14-23-22(28(17)40)12-11-20-13-21(9-7-5-6-8-10-27(38)39)34(31(44)33(20,23)4)29(41)26(47-32(34)45)16-48-15-24(30(42)43)35-18(2)36/h5-12,17,20-26,28,40H,13-16H2,1-4H3,(H,35,36)(H,38,39)(H,42,43)/b6-5+,9-7+,10-8+/t17-,20-,21+,22+,23-,24+,25+,26+,28+,33-,34-/m0/s1

Molecular Properties:
- Polar Surface Area: 236.0 Ų
- LogP: 2.6