Modified Acarbose Hexasaccharide
Thuốc Gốc
Small Molecule
CTHH: C37H63NO26
PTK: 937.8872
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
937.8872
Monoisotopic mass
937.363831193
InChI
InChI=1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10+,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+/m0/s1
InChI Key
InChIKey=YXELUDMUQSCWQW-VCCNSJHSSA-N
IUPAC Name
(2R,3S,4R,5R,6S)-2-{[(2R,3R,4S,5S,6S)-6-{[(1S,4R,5S,6R)-4-{[(2S,3R,4R,5S,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]amino}-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional IUPAC Name
(2R,3S,4R,5R,6S)-2-{[(2R,3R,4S,5S,6S)-6-{[(1S,4R,5S,6R)-4-{[(2S,3R,4R,5S,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]amino}-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
SMILES
C[C@@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](N[C@H]4[C@H](C)O[C@H](O[C@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)C=C3CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
7.11e+01 g/l
logP
-9.1
logS
-1.1
pKa (strongest acidic)
11.18
pKa (Strongest Basic)
7.33
PSA
439.01 Å2
Refractivity
199.34 m3·mol-1
Polarizability
91.41 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
27
H Bond Donor Count
18
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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