Molecule ID: 25228911

IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(naphthalen-1-ylcarbamoylamino)methyl]oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

Description: The molecule is a glycophytoceramide having a 6-deoxy-6-(N'-naphthoureido)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CN=C(O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

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][=N][C@@H1][Branch2][Ring2][O][C][O][C@H1][O][C@H1][Branch2][Ring1][=Branch1][C][N][=C][Branch1][C][O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C61H107N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(66)63-52(56(67)53(65)45-36-34-32-30-28-16-14-12-10-8-6-4-2)48-72-60-59(70)58(69)57(68)54(73-60)47-62-61(71)64-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,65,67-70H,3-37,45-48H2,1-2H3,(H,63,66)(H2,62,64,71)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1

Molecular Properties:
- Polar Surface Area: 190.0 Ų
- LogP: 18.7