N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate
Thuốc Gốc
Small Molecule
CTHH: C20H36O12
PTK: 468.4926
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H36O12
Phân tử khối
468.4926
Monoisotopic mass
468.220676616
InChI
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19+,20-/m0/s1
InChI Key
InChIKey=AWSYOWHJNGZJGU-WPZSKCEQSA-N
IUPAC Name
[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl octanoate
Traditional IUPAC Name
[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl octanoate
SMILES
CCCCCCCC(=O)OC[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Độ hòa tan
1.29e+01 g/l
logP
-1.2
logS
-1.6
pKa (strongest acidic)
11.84
pKa (Strongest Basic)
-3
PSA
195.6 Å2
Refractivity
105.56 m3·mol-1
Polarizability
47.49 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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