DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
Thuốc Gốc
Small Molecule
CTHH: C22H22O8
PTK: 414.4053
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H22O8
Phân tử khối
414.4053
Monoisotopic mass
414.13146768
InChI
InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1
InChI Key
InChIKey=SIHNJMGWRHPFAZ-XHDPSFHLSA-N
IUPAC Name
methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate
Traditional IUPAC Name
methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxoanthracen-2-yl}acetate
SMILES
[H][C@](O)(CC)C[C@@]([H])(O)C1=C(O)C2=C(C=C1CC(=O)OC)C(=O)C1=CC=CC(O)=C1C2=O
Độ hòa tan
1.59e-01 g/l
logP
3
logS
-3.4
pKa (strongest acidic)
9.21
pKa (Strongest Basic)
-2.7
PSA
141.36 Å2
Refractivity
107.78 m3·mol-1
Polarizability
42.57 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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