Molecule ID: 102256096

IUPAC Name: methyl 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate

Description: The molecule is methyl ester of 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate, an octanoic acid, which is terminally substituted by [3]-ladderane, a structure consisting out of three fused butane rings and one fused hexane ring. Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl octanoate.

SMILES: COC(=O)CCCCCCCC1CCC2C(C1)C1C3CCC3C21

SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C21H34O2/c1-23-19(22)8-6-4-2-3-5-7-14-9-10-17-18(13-14)21-16-12-11-15(16)20(17)21/h14-18,20-21H,2-13H2,1H3

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 6.7