Molecule ID: 5281421

IUPAC Name: [(3aR,4S,6Z,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

Description: The molecule is a germacrane sesquiterpenoid laactone obtained by formal condensation of the carboxy group of isobutyric acid with the secondary hydroxy group of trihydroxygermaeranolide. It has a role as a protein synthesis inhibitor, an antineoplastic agent and a plant metabolite. It is a sesquiterpene lactone, an olefinic compound, a primary alcohol, a diol and a germacrane sesquiterpenoid.

SMILES: C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)C[C@H](OC(=O)C(C)C)[C@@H]12

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

InChI: InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 1.0