Molecule ID: 70679077

IUPAC Name: N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosanamide

Description: The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][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/C43H83NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(47)44-36(34-51-43-42(50)41(49)40(48)38(33-45)52-43)37(46)31-28-25-22-19-17-18-21-24-27-30-35(2)3/h28,31,35-38,40-43,45-46,48-50H,4-27,29-30,32-34H2,1-3H3,(H,44,47)/b31-28+/t36-,37+,38+,40+,41-,42+,43+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 12.6