Molecule ID: 57339245

IUPAC Name: [(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

Description: The molecule is a ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has a role as a metabolite.

SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1

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

InChI: InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 15.3