Molecule ID: 44715324

IUPAC Name: [(1R,2R,3E,5R,7S,9E,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

Description: The molecule is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactam, a tertiary alcohol, a secondary alcohol, a cyclic ketone, an acetate ester and a tertiary alpha-hydroxy ketone.

SMILES: C=C1[C@@H](O)C2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(O)=N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C

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

InChI: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23-,24+,25-,26+,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 2.7