Myxopyronin B
Thuốc Gốc
Small Molecule
CTHH: C23H31NO6
PTK: 417.4953
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
417.4953
Monoisotopic mass
417.215137729
InChI
InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+
InChI Key
InChIKey=QBIHIGNYQFSBGW-NOTXRLOZSA-N
IUPAC Name
methyl N-[(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate
Traditional IUPAC Name
methyl N-[(1E)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl}pent-1-en-1-yl]carbamate
SMILES
CCCC\C(C)=C\C=C(/C)C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)OC1=O
Độ hòa tan
2.45e-03 g/l
logP
4.87
logS
-5.2
pKa (strongest acidic)
6.85
pKa (Strongest Basic)
-6.4
PSA
101.93 Å2
Refractivity
119.59 m3·mol-1
Polarizability
47.15 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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