Molecule ID: 70680369

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

Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCCC(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][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/C39H77NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-38(43)39(44)40-36(34-41)37(42)32-29-26-23-21-18-19-22-25-28-31-35(2)3/h29,32,35-38,41-43H,4-28,30-31,33-34H2,1-3H3,(H,40,44)/b32-29+/t36-,37+,38?/m0/s1

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 14.5