4-Methylumbelliferyl Chitobiose
Thuốc Gốc
Small Molecule
CTHH: C26H34N2O13
PTK: 582.5538
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
582.5538
Monoisotopic mass
582.206089184
InChI
InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m0/s1
InChI Key
InChIKey=UPSFMJHZUCSEHU-IWMPZAEYSA-N
IUPAC Name
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional IUPAC Name
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](OC2=CC=C3C(C)=CC(=O)OC3=C2)O[C@H]1CO
Độ hòa tan
5.55e+00 g/l
logP
-2.8
logS
-2
pKa (strongest acidic)
11.75
pKa (Strongest Basic)
-0.78
PSA
222.57 Å2
Refractivity
134.57 m3·mol-1
Polarizability
57.05 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
12
H Bond Donor Count
7
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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