Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose
Thuốc Gốc
Small Molecule
CTHH: C41H32O26
PTK: 940.6772
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C41H32O26
Phân tử khối
940.6772
Monoisotopic mass
940.118181196
InChI
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41+/m1/s1
InChI Key
InChIKey=QJYNZEYHSMRWBK-MCFNNGFYSA-N
IUPAC Name
[(2R,3S,4R,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxyphenyl)carbonyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Traditional IUPAC Name
[(2R,3S,4R,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxyphenyl)carbonyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES
OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1
Độ hòa tan
6.79e-01 g/l
logP
4.99
logS
-3.1
pKa (strongest acidic)
7.43
pKa (Strongest Basic)
-5.5
PSA
444.18 Å2
Refractivity
214.75 m3·mol-1
Polarizability
86.61 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
21
H Bond Donor Count
15
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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