Molecule ID: 70679134

IUPAC Name: 2-hydroxy-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]henicosanamide

Description: The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(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][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/C44H85NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-38(48)43(52)45-36(34-53-44-42(51)41(50)40(49)39(33-46)54-44)37(47)31-28-25-22-20-17-18-21-24-27-30-35(2)3/h28,31,35-42,44,46-51H,4-27,29-30,32-34H2,1-3H3,(H,45,52)/b31-28+/t36-,37+,38?,39+,40+,41-,42+,44+/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: 12.4