(E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-
Thuốc Gốc
Small Molecule
CTHH: C18H32N2O7
PTK: 388.4559
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H32N2O7
Phân tử khối
388.4559
Monoisotopic mass
388.220951388
InChI
InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11-,12-,13-,14+,15-/m1/s1
InChI Key
InChIKey=FVBBTOIQETYGOA-JTPZDHBBSA-N
IUPAC Name
(2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide
Traditional IUPAC Name
(2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide
SMILES
CO[C@@H](C(=O)N[C@@H]1CC[C@@H](O)CNC1=O)[C@@H](O)[C@H](O)[C@H](O)\C=C\C(C)(C)C
Độ hòa tan
1.09e+01 g/l
logP
-1.6
logS
-1.6
pKa (strongest acidic)
12.15
pKa (Strongest Basic)
-2.9
PSA
148.35 Å2
Refractivity
97.96 m3·mol-1
Polarizability
39.63 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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