Molecule ID: 11392934

IUPAC Name: methyl 8-[(1S,2S,3R,4S,6S,7S,8R,9S,12R)-4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl]octanoate

Description: The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (+)-pentacycloanammoxic acid with methanol. It is a ladderane, a carbocyclic fatty acid and a fatty acid methyl ester. It derives from an octanoic acid and a (+)-pentacycloanammoxic acid.

SMILES: COC(=O)CCCCCCC[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@@H]4[C@H]3[C@H]12

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

InChI: InChI=1S/C21H32O2/c1-23-16(22)8-6-4-2-3-5-7-12-11-15-17(12)21-19-14-10-9-13(14)18(19)20(15)21/h12-15,17-21H,2-11H2,1H3/t12-,13-,14+,15-,17+,18+,19-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 5.9