Molecule ID: 57339323

IUPAC Name: [(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

Description: The molecule is a lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid.

SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3

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

InChI: InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h24,36-37,40-41H,10-23,25-34H2,1-9H3/t36-,37-,40+,41+,44-,45-,46+/m1/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 16.8