(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k]
Thuốc Gốc
Small Molecule
CTHH: C19H22O8
PTK: 378.3732
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
378.3732
Monoisotopic mass
378.13146768
InChI
InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
InChI Key
InChIKey=SSNQAUBBJYCSMY-KNTMUCJRSA-N
IUPAC Name
(2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione
Traditional IUPAC Name
(2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione
SMILES
[H][C@@]12C[C@]([H])(O)[C@]([H])(O)C(=O)\C=C/C[C@]([H])(C)OC(=O)C3=C(O)C=C(OC)C=C3[C@@]1([H])O2
Độ hòa tan
1.86e+00 g/l
logP
1.63
logS
-2.3
pKa (strongest acidic)
9.47
pKa (Strongest Basic)
-3.3
PSA
125.82 Å2
Refractivity
94.98 m3·mol-1
Polarizability
37.57 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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