Modified Acarbose Pentasaccharide
Thuốc Gốc
Small Molecule
CTHH: C31H53NO22
PTK: 791.746
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
791.746
Monoisotopic mass
791.305922385
InChI
InChI=1S/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8+,10-,11+,12+,13-,14+,15+,16+,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30-,31+/m1/s1
InChI Key
InChIKey=QWNATFSCUHKKDP-KHDASAEXSA-N
IUPAC Name
(2R,3S,4R,5R,6S)-2-{[(1S,4R,5S,6R)-4-{[(2R,3S,4S,5R,6S)-6-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-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}-6-methyloxane-3,4,5-triol
Traditional IUPAC Name
(2R,3S,4R,5R,6S)-2-{[(1S,4R,5S,6R)-4-{[(2R,3S,4S,5R,6S)-6-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-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}-6-methyloxane-3,4,5-triol
SMILES
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](N[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C=C2CO)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
8.99e+01 g/l
logP
-8.3
logS
-0.94
pKa (strongest acidic)
11.2
pKa (Strongest Basic)
7.33
PSA
380.09 Å2
Refractivity
168.47 m3·mol-1
Polarizability
76.24 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
23
H Bond Donor Count
16
Physiological Charge
1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading