octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside
Thuốc Gốc
Small Molecule
CTHH: C20H39NO8
PTK: 421.5256
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H39NO8
Phân tử khối
421.5256
Monoisotopic mass
421.267567229
InChI
InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
InChI Key
InChIKey=GHTLMVRROQXELT-HTYYFBMYSA-N
IUPAC Name
(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol
Traditional IUPAC Name
(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol
SMILES
[H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@@]([H])(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])OCCCCCCCC)O[C@@]([H])(C)[C@@]1([H])O
Độ hòa tan
4.43e+00 g/l
logP
0.88
logS
-2
pKa (strongest acidic)
12.96
pKa (Strongest Basic)
8.7
PSA
143.86 Å2
Refractivity
103.97 m3·mol-1
Polarizability
46.71 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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