Molecule ID: 70679139

IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]docosanamide

Description: The molecule is a N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(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][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C45H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(49)46-37(35-54-45-44(53)43(52)42(51)39(34-47)55-45)41(50)38(48)32-29-26-23-21-20-22-25-28-31-36(2)3/h36-39,41-45,47-48,50-53H,4-35H2,1-3H3,(H,46,49)/t37-,38+,39+,41-,42+,43-,44+,45+/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: 13.0