Molecule ID: 10345604

IUPAC Name: (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid

Description: The molecule is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,3S,6R)-6-[(1R)-1-carboxyethyl]-3-methyltetrahydropyran-2-yl group. It exhibits activity against Gram-positive bacteria as well as antihypertensive and antitumour. It also functions as an effective growth promoter for ruminants. It has a role as a bacterial metabolite, an antibacterial agent, an antineoplastic agent, an animal growth promotant, an ionophore, an antihypertensive agent and an insecticide. It is a member of oxanes, an indene, an aromatic ketone and a monocarboxylic acid.

SMILES: CC/C(=C\C=C\[C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C

SELFIES: [C][C][/C][=Branch2][Ring1][S][=C][\C][=C][\C@@H1][C][=C][C@@H1][C@@H1][Branch1][Ring1][C][C][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@@H1][O][C@@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][O][C]

InChI: InChI=1S/C31H43NO4/c1-5-21-13-16-25-24(21)15-14-23(28(25)29(33)26-11-8-18-32-26)10-7-9-22(6-2)30-19(3)12-17-27(36-30)20(4)31(34)35/h7-11,14-15,18-21,23-25,27-28,30,32H,5-6,12-13,16-17H2,1-4H3,(H,34,35)/b10-7+,22-9+/t19-,20+,21-,23+,24+,25+,27+,28+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 79.4 Ų
- LogP: 7.4