Molecule ID: 24900164

IUPAC Name: (5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-1H-indole]-2,2',8-trione

Description: The molecule is an indole alkaloid isolated from a marine-derived fungal strain Aspergillus sydowii PFW1-13 and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an azaspiro compound, an indole alkaloid, an aromatic ether and a member of indolones.

SMILES: COc1ccc2c(c1)N=C(O)[C@@]21C=C2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C

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

InChI: InChI=1S/C22H23N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-11,16,18H,4-5,8H2,1-3H3,(H,23,28)/t16-,18-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 79.0 Ų
- LogP: 1.8