1.0
2020-04-03 16:41:41 UTC
2020-04-03 16:41:42 UTC
FDB098182
TG(6:0/16:0/20:0)
C43H82O6
695.123
694.61114036
(2S)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl icosanoate
(2S)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl icosanoate
[H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI=1S/C43H82O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(45)48-39-40(38-47-41(44)35-6-3)49-43(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1
XFFRLQGZYVVLQI-FAIXQHPJSA-N
logp
10.41
logs
-7.75
solubility
1.28e-05 g/l
logp
16.26
pka_strongest_basic
-6.6
iupac
(2S)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl icosanoate
average_mass
695.123
mono_mass
694.61114036
smiles
[H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
formula
C43H82O6
inchi
InChI=1S/C43H82O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(45)48-39-40(38-47-41(44)35-6-3)49-43(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1
inchikey
XFFRLQGZYVVLQI-FAIXQHPJSA-N
polar_surface_area
78.9
refractivity
213.68
polarizability
96.26
rotatable_bond_count
44
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
1293943
Specdb::MsMs
1293944
Specdb::MsMs
1293945
Specdb::MsMs
1408612
Specdb::MsMs
1408613
Specdb::MsMs
1408614
Milk (Cow)
Type 2
specific