Molecule ID: 42608352

IUPAC Name: (2S,3R,8E)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol

Description: The molecule is an amino alcohol that is 2-aminooctadeca-8,16-diene-1,3,14-triol substituted by methyl groups at positions 5, 9, 13 and 17 (the 2S,3R,8E stereoisomer). It has a role as a metabolite. It is a sphingoid and an amino alcohol.

SMILES: CC(C)=CCC(O)C(C)CCC/C(C)=C/CCC(C)C[C@@H](O)[C@@H](N)CO

SELFIES: [C][C][Branch1][C][C][=C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]

InChI: InChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/b17-8+/t18?,19?,20-,21?,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 86.7 Ų
- LogP: 4.6