Molecule ID: 44448222

IUPAC Name: 2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one

Description: The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has a role as an antineoplastic agent and a plant metabolite. It is an oxaspiro compound, a cyclic ketal, an enone and a secondary alcohol.

SMILES: CCCCCCCCCCCCCCC[C@@H](O)CC1(OC)CCC2(C=CC(=O)C=C2)O1

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

InChI: InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3/t25-,27?/m1/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 8.2