octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside
Thuốc Gốc
Small Molecule
CTHH: C20H38O9
PTK: 422.5103
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H38O9
Phân tử khối
422.5103
Monoisotopic mass
422.251582814
InChI
InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1
InChI Key
InChIKey=FBVFDKBCZLMLQT-PPCMOIRNSA-N
IUPAC Name
(2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional IUPAC Name
(2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
SMILES
[H][C@@]1(O)C[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OCCCCCCCC)O[C@]1([H])CO
Độ hòa tan
5.72e+00 g/l
logP
0.78
logS
-1.9
pKa (strongest acidic)
12.22
pKa (Strongest Basic)
-3
PSA
138.07 Å2
Refractivity
102.72 m3·mol-1
Polarizability
46.19 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
0
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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