Cyclo-Hepta-Amylose
Thuốc Gốc
Small Molecule
CTHH: C42H70O35
PTK: 1134.9842
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C42H70O35
Phân tử khối
1134.9842
Monoisotopic mass
1134.36976401
InChI
InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,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-,37-,38-,39+,40-,41-,42-/m0/s1
InChI Key
InChIKey=WHGYBXFWUBPSRW-RUPPEMBSSA-N
IUPAC Name
(1S,3R,5S,6S,8S,10R,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Traditional IUPAC Name
cyclo-hepta-amylose
SMILES
OC[C@H]1O[C@H]2O[C@@H]3[C@H](CO)O[C@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O[C@@H]6[C@H](CO)O[C@@H](O[C@@H]7[C@H](CO)O[C@@H](O[C@@H]8[C@H](CO)O[C@@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
Độ hòa tan
9.10e+02 g/l
logP
-12
logS
-0.1
pKa (strongest acidic)
11.51
pKa (Strongest Basic)
-3.7
PSA
554.05 Å2
Refractivity
226.89 m3·mol-1
Polarizability
106.32 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
35
H Bond Donor Count
21
Physiological Charge
0
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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