2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate
Thuốc Gốc
Small Molecule
CTHH: C46H94O11P2
PTK: 885.1795
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
885.1795
Monoisotopic mass
884.627136874
InChI
InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-2/t39-,40+,41+,42-,43-,44+,45-,46+/m0/s1
InChI Key
InChIKey=TZXJQSKPTCRGCA-UBSVREFJSA-L
IUPAC Name
(3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane
Traditional IUPAC Name
(3S,7R,11S)-1-[(2R)-3-{[(R)-((2S)-3-(hydrogen phosphonatooxy)-2-hydroxypropyl phosphonato)]oxy}-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]-3,7,11,15-tetramethylhexadecane
SMILES
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@]([O-])(=O)OC[C@@H](O)CO[P@](O)([O-])=O)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
Độ hòa tan
2.79e-04 g/l
logP
13.87
logS
-6.5
pKa (strongest acidic)
1.35
pKa (Strongest Basic)
-3.4
PSA
166.87 Å2
Refractivity
240.82 m3·mol-1
Polarizability
106.6 Å3
Rotatable Bond Count
42
H Bond Acceptor Count
8
H Bond Donor Count
2
Physiological Charge
-3
Number of Rings
0
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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