3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
Thuốc Gốc
Small Molecule
CTHH: C19H24O4
PTK: 316.3915
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
316.3915
Monoisotopic mass
316.167459256
InChI
InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
InChI Key
InChIKey=YUHVBHDSVLKFNI-NJSLBKSFSA-N
IUPAC Name
(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-octahydro-1H-indene-1,5-dione
Traditional IUPAC Name
(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-hexahydroindene-1,5-dione
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC1=C(O)C(O)=CC=C1C
Độ hòa tan
3.06e-02 g/l
logP
4.15
logS
-4
pKa (strongest acidic)
9.44
pKa (Strongest Basic)
-6.3
PSA
74.6 Å2
Refractivity
88.19 m3·mol-1
Polarizability
34.68 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
2
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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