Molecule ID: 70680365

IUPAC Name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyicosanamide

Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C

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

InChI: InChI=1S/C37H73NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-36(41)37(42)38-34(32-39)35(40)30-27-24-21-19-16-17-20-23-26-29-33(2)3/h27,30,33-36,39-41H,4-26,28-29,31-32H2,1-3H3,(H,38,42)/b30-27+/t34-,35+,36?/m0/s1

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 13.5