(2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol

• ChemBase ID: 3303
• Molecular Formular: C43H88O3
• Molecular Mass: 653.15702
• Monoisotopic Mass: 652.67334668
• SMILES: CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
• Canonical SMILES: OC[C@H](OCC[C@@H](CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C)COCC[C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
• InChI: InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38+,39-,40-,41+,42+,43-/m0/s1
• InChIKey: ISDBCJSGCHUHFI-FOLKXJRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol
• IUPAC Traditional name: (2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol
• Synonyms: 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycerol

Database IDs

• PubChem SID: 46508999; 160966745
• PubChem CID: 46936742

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.603089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 15.060838
• LogD (pH = 7.4): 15.060838
• Log P: 15.060838
• Molar Refractivity: 204.5785 cm^3
• Polarizability: 82.02277 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 10.1
• LOG S: -8.03
• Solubility (Water): 6.11e-06 g/l

DETAILS

DrugBank - DB03646

Drug information: experimental