(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
Thuốc Gốc
Small Molecule
CTHH: C22H30O2
PTK: 326.4724
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H30O2
Phân tử khối
326.4724
Monoisotopic mass
326.224580204
InChI
InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19+,21+,22+/m1/s1
InChI Key
InChIKey=ANAMDWGJXBYJEB-SHKDNAECSA-N
IUPAC Name
(1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
Traditional IUPAC Name
(1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
SMILES
[H][C@]1(O)CC[C@@]2([H])[C@@]3([H])CCC4=C(C=C(\C=C\CC)C(O)=C4)[C@]3([H])CC[C@]12C
Độ hòa tan
1.26e-03 g/l
logP
5.31
logS
-5.4
pKa (strongest acidic)
9.67
pKa (Strongest Basic)
-0.88
PSA
40.46 Å2
Refractivity
99.87 m3·mol-1
Polarizability
39.92 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
2
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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