Molecule ID: 70679108

IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][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/C45H93N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(49)45(51)46-41(39-55-56(52,53)54-38-37-47(4,5)6)44(50)42(48)35-32-29-26-24-23-25-28-31-34-40(2)3/h40-44,48-50H,7-39H2,1-6H3,(H-,46,51,52,53)/t41-,42+,43?,44-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 13.9