Balanol
Thuốc Gốc
Small Molecule
CTHH: C28H26N2O10
PTK: 550.5134
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H26N2O10
Phân tử khối
550.5134
Monoisotopic mass
550.158745062
InChI
InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22+/m0/s1
InChI Key
InChIKey=XYUFCXJZFZPEJD-PGRDOPGGSA-N
IUPAC Name
2-{[2,6-dihydroxy-4-({[(3S,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
Traditional IUPAC Name
2-{[2,6-dihydroxy-4-({[(3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
SMILES
OC(=O)C1=CC=CC(O)=C1C(=O)C1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CCCNC[C@@H]1NC(=O)C1=CC=C(O)C=C1
Độ hòa tan
1.57e-02 g/l
logP
2.39
logS
-4.5
pKa (strongest acidic)
2.98
pKa (Strongest Basic)
9.74
PSA
202.72 Å2
Refractivity
141.51 m3·mol-1
Polarizability
54.46 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
10
H Bond Donor Count
7
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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