4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex
Thuốc Gốc
Small Molecule
CTHH: C31H53NO23
PTK: 807.7454
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
807.7454
Monoisotopic mass
807.300837007
InChI
InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,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=JUCZMZWYUIRMPL-UWNCSNCTSA-N
IUPAC Name
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(1S,4R,5S,6R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
Traditional IUPAC Name
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(1S,4R,5S,6R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(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]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Độ hòa tan
1.26e+02 g/l
logP
-9.4
logS
-0.81
pKa (strongest acidic)
11.2
pKa (Strongest Basic)
7.33
PSA
400.32 Å2
Refractivity
170.02 m3·mol-1
Polarizability
78.2 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
24
H Bond Donor Count
17
Physiological Charge
1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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