Acarbose Derived Hexasaccharide
Thuốc Gốc
Small Molecule
CTHH: C37H63NO28
PTK: 969.886
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C37H63NO28
Phân tử khối
969.886
Monoisotopic mass
969.353660437
InChI
InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11+,12+,13-,14+,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+/m1/s1
InChI Key
InChIKey=MBNITLCAVXHYER-AGOKNQOUSA-N
IUPAC Name
(2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(1S,4R,5S,6R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Traditional IUPAC Name
(2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(1S,4R,5S,6R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
SMILES
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Độ hòa tan
1.01e+02 g/l
logP
-11
logS
-0.98
pKa (strongest acidic)
11.18
pKa (Strongest Basic)
7.33
PSA
479.47 Å2
Refractivity
202.43 m3·mol-1
Polarizability
93.77 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
29
H Bond Donor Count
20
Physiological Charge
1
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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