Molecule ID: 17757599

IUPAC Name: methyl 5-[(9E)-6,15-dihydroxy-8-methoxyheptadeca-9,16-dien-11,13-diyn-7-yl]oxypentanoate

Description: The molecule is an acetylenic compound that is (8E)-heptadeca-1,8-diene-4,6-diyne substituted by hydroxy group at positions 6 and 15, a methoxy group at position 8 and a (5-methoxy-5-oxopentyl)oxy group at position 7. Isolated from Centella asiatica, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diether, a secondary alcohol, a diol, an acetylenic compound and a methyl ester.

SMILES: C=CC(O)C#CC#C/C=C/C(OC)C(OCCCCC(=O)OC)C(O)CCCCC

SELFIES: [C][=C][C][Branch1][C][O][C][#C][C][#C][/C][=C][/C][Branch1][Ring1][O][C][C][Branch1][N][O][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][C][C][C][C]

InChI: InChI=1S/C24H36O6/c1-5-7-10-16-21(26)24(30-19-14-13-18-23(27)29-4)22(28-3)17-12-9-8-11-15-20(25)6-2/h6,12,17,20-22,24-26H,2,5,7,10,13-14,16,18-19H2,1,3-4H3/b17-12+

Molecular Properties:
- Polar Surface Area: 85.2 Ų
- LogP: 3.5