Molecule ID: 70680375

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

Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(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][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/C42H83NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-41(46)42(47)43-39(37-44)40(45)35-32-29-26-24-21-22-25-28-31-34-38(2)3/h32,35,38-41,44-46H,4-31,33-34,36-37H2,1-3H3,(H,43,47)/b35-32+/t39-,40+,41?/m0/s1

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 16.2