Molecule ID: 24853674

IUPAC Name: (2R,4R,6S,8R,9S)-2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one

Description: The molecule is an oxaspiro compound that is 1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one substituted by hydroxy groups at positions 4 and 13 and a tridecyl group at position 2 (the (2R,4R,6S,8R,13S stereoisomer). It is isolated from the leaves of Amomum aculeatum and exhibits toxicity against some cancer cell lines like human lung carcinoma, hormone-dependent lung carcinoma and human breast carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an oxaspiro compound, an organic heterotricyclic compound, an enone and a spiroketal.

SMILES: CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@]3(C=CC(=O)C[C@@H]3O)O2)O1

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

InChI: InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-18-22(28)20-26(30-23)17-16-25(31-26)15-14-21(27)19-24(25)29/h14-15,22-24,28-29H,2-13,16-20H2,1H3/t22-,23-,24+,25+,26+/m1/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 6.1