Thio-Maltohexaose
Thuốc Gốc
Small Molecule
CTHH: C36H62O28S3
PTK: 1039.056
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C36H62O28S3
Phân tử khối
1039.056
Monoisotopic mass
1038.25897347
InChI
InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8+,9+,10-,11+,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+/m0/s1
InChI Key
InChIKey=UMAYFXWVUSVOCQ-NDTPWSGCSA-N
IUPAC Name
(2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}oxan-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-maltohexaose
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](O[C@@H]4CO)S[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
Độ hòa tan
2.43e+02 g/l
logP
-11
logS
-0.63
pKa (strongest acidic)
11.22
pKa (Strongest Basic)
-3.7
PSA
478.44 Å2
Refractivity
217.04 m3·mol-1
Polarizability
99.96 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
28
H Bond Donor Count
20
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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