Molecule ID: 70680379

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

Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(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][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/C44H87NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-35-38-43(48)44(49)45-41(39-46)42(47)37-34-31-28-26-23-24-27-30-33-36-40(2)3/h34,37,40-43,46-48H,4-33,35-36,38-39H2,1-3H3,(H,45,49)/b37-34+/t41-,42+,43?/m0/s1

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 17.3