Molecule ID: 73443131

IUPAC Name: (1S,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,6,18-trione

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

SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@@H](C)/C=C/C(=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@@H1][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@][Ring1][#C][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/C28H33NO3/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)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.2 Ų
- LogP: 4.8