Chitotriose
Thuốc Gốc
Small Molecule
CTHH: C24H41N3O16
PTK: 627.5928
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H41N3O16
Phân tử khối
627.5928
Monoisotopic mass
627.248682279
InChI
InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23+,24+/m0/s1
InChI Key
InChIKey=WZZVUHWLNMNWLW-WNRCWLGZSA-N
IUPAC Name
N-[(2S,3S,4S,5S,6S)-5-{[(2R,3S,4S,5S,6S)-3-acetamido-5-{[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional IUPAC Name
chitotriose
SMILES
CC(=O)N[C@@H]1[C@@H](O)O[C@@H](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]3NC(C)=O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O
Độ hòa tan
7.58e+01 g/l
logP
-7.3
logS
-0.92
pKa (strongest acidic)
11.41
pKa (Strongest Basic)
-3.5
PSA
295.29 Å2
Refractivity
134.05 m3·mol-1
Polarizability
59.97 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
16
H Bond Donor Count
11
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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