Tìm theo
Amylotriose
Thuốc Gốc
Small Molecule
CAS: 1109-28-0
CTHH: C18H32O16
PTK: 504.4371
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H32O16
Phân tử khối
504.4371
Monoisotopic mass
504.169034976
InChI
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
InChI Key
InChIKey=FYGDTMLNYKFZSV-BYLHFPJWSA-N
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(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}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional IUPAC Name
cellotriose
SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@H]3CO)O[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Độ hòa tan
5.54e+02 g/l
logP
-6.5
logS
0.04
pKa (strongest acidic)
11.22
pKa (Strongest Basic)
-3.6
PSA
268.68 Å2
Refractivity
100.75 m3·mol-1
Polarizability
47.46 Å3
Rotatable Bond Count
7
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
http://www.drugbank.ca/drugs/DB03277
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936192
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507051
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C01835
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