3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside
Thuốc Gốc
Small Molecule
CTHH: C20H36O12
PTK: 468.4926
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
468.4926
Monoisotopic mass
468.220676616
InChI
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19+,20+/m0/s1
InChI Key
InChIKey=NMVDZWILYFXVBZ-GKXIIZDWSA-N
IUPAC Name
(2R,3S,4R,5S,6S)-2-{[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl octanoate
Traditional IUPAC Name
(2R,3S,4R,5S,6S)-2-{[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl octanoate
SMILES
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O
Độ hòa tan
1.69e+01 g/l
logP
-1.2
logS
-1.4
pKa (strongest acidic)
11.86
pKa (Strongest Basic)
-3
PSA
195.6 Å2
Refractivity
105.56 m3·mol-1
Polarizability
47.32 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
11
H Bond Donor Count
7
Physiological Charge
0
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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