Molecule ID: 11542064

IUPAC Name: [(1S,3R,5R,7R,9R,13S,15S)-3-methoxy-11-oxo-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-7-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate

Description: The molecule is a synthetic macrolide that is an analogue of the marine metabolite leucascandrolide A that exhibits comparable antiproliferative properties. It has a role as an antifungal agent. It is a member of 1,3-oxazoles, a carbamate ester, an enoate ester, a macrolide, an organic heterotricyclic compound, a polycyclic ether and a semisynthetic derivative.

SMILES: CCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@@H](OC)C[C@@H]3C[C@@H](OC(=O)/C=C\CCc4coc(/C=C\CN=C(O)OC)n4)C[C@H](CC(=O)O1)O3)O2

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

InChI: InChI=1S/C36H54N2O10/c1-4-5-6-12-28-18-26-13-9-14-27(45-26)19-29(42-2)20-30-21-31(22-32(46-30)23-35(40)47-28)48-34(39)16-8-7-11-25-24-44-33(38-25)15-10-17-37-36(41)43-3/h8,10,15-16,24,26-32H,4-7,9,11-14,17-23H2,1-3H3,(H,37,41)/b15-10-,16-8-/t26-,27-,28-,29+,30+,31+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 5.8