Molecule ID: 73443132

IUPAC Name: (1R,5E,8S,10E,12S,15S,16S,17S)-17-benzyl-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,13-triene-3,7,19-trione

Description: The molecule is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, an enone, a macrolide and an organic heterotricyclic compound.

SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)/C(C)=C/CC(=O)O[C@]23C(O)=N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C

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

InChI: InChI=1S/C28H33NO4/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)33-24(30)14-13-18(2)26(17)31/h5-8,10-13,15,17,20,22-23,25H,9,14,16H2,1-4H3,(H,29,32)/b12-8+,18-13+/t17-,20+,22-,23-,25-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 72.5 Ų
- LogP: 4.5