4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
Thuốc Gốc
Small Molecule
CTHH: C22H28O5
PTK: 372.4547
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
372.4547
Monoisotopic mass
372.193674006
InChI
InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1
InChI Key
InChIKey=YJPIDPAGJSWWBE-FNIAAEIWSA-N
IUPAC Name
4-{[(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]oxy}-4-oxobutanoic acid
Traditional IUPAC Name
4-{[(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]oxy}-4-oxobutanoic acid
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(O)=C4)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O
Độ hòa tan
4.80e-03 g/l
logP
4.01
logS
-4.9
pKa (strongest acidic)
4.31
pKa (Strongest Basic)
-5.4
PSA
83.83 Å2
Refractivity
99.95 m3·mol-1
Polarizability
41.84 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading