Methylumbelliferyl Chitotriose
Thuốc Gốc
Small Molecule
CTHH: C34H47N3O18
PTK: 785.7463
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H47N3O18
Phân tử khối
785.7463
Monoisotopic mass
785.285461715
InChI
InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33-,34-/m0/s1
InChI Key
InChIKey=BNYGKUQXGBVTRE-JWEWQUBASA-N
IUPAC Name
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-6-{[(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-hydroxy-2-(hydroxymethyl)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-6-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)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](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC3=CC=C4C(C)=CC(=O)OC4=C3)O[C@H]2CO)O[C@H]1CO
Độ hòa tan
8.29e+00 g/l
logP
-4.9
logS
-2
pKa (strongest acidic)
11.61
pKa (Strongest Basic)
-3
PSA
310.59 Å2
Refractivity
178.09 m3·mol-1
Polarizability
77.32 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
17
H Bond Donor Count
10
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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