Carboxyatractyloside
Thuốc Gốc
Small Molecule
CAS: 33286-30-5
CTHH: C31H46O19S2
PTK: 786.816
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H46O19S2
Phân tử khối
786.816
Monoisotopic mass
786.20747067
InChI
InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1
InChI Key
InChIKey=CYBVQIBJEFQVPD-GWDNDVLHSA-N
IUPAC Name
(1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid
Traditional IUPAC Name
carboxyatractyloside
SMILES
CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@H]4CC[C@@H]5C[C@@]4(CC[C@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@@H](COO)[C@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O
Độ hòa tan
2.17e+00 g/l
logP
-1.5
logS
-2.6
pKa (strongest acidic)
-2.3
pKa (Strongest Basic)
-0.69
PSA
296.25 Å2
Refractivity
168.79 m3·mol-1
Polarizability
75.01 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
16
H Bond Donor Count
6
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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