Thio-Maltopentaose
Thuốc Gốc
Small Molecule
CTHH: C30H52O23S3
PTK: 876.915
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
876.915
Monoisotopic mass
876.20615004
InChI
InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-/m0/s1
InChI Key
InChIKey=HQMKYAZGNUQLJB-MPVXZSPKSA-N
IUPAC Name
(2R,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-{[(2S,3S,4R,5R,6S)-6-{[(2S,3S,4R,5R,6R)-6-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional IUPAC Name
thio-maltopentaose
SMILES
OC[C@@H]1O[C@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]3CO)S[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](S)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
9.59e+01 g/l
logP
-8.4
logS
-0.96
pKa (strongest acidic)
8.64
pKa (Strongest Basic)
-3.7
PSA
388.29 Å2
Refractivity
184.5 m3·mol-1
Polarizability
84.18 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
23
H Bond Donor Count
17
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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