Molecule ID: 44263329

IUPAC Name: [(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate

Description: The molecule is an episterol ester obtained by formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of episterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an episterol and a palmitoleic acid.

SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

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

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/h13-14,25,33,35-37,39-41H,4,8-12,15-24,26-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,41+,43+,44-/m1/s1

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