(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid
Thuốc Gốc
Small Molecule
CTHH: C27H32O4
PTK: 420.5406
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
420.5406
Monoisotopic mass
420.230059512
InChI
InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1
InChI Key
InChIKey=RPNNXCYIESWDSC-JRZBRKEGSA-N
IUPAC Name
(1S,2R,10S,11S,14S,15S)-14-[(4-hydroxyphenyl)carbonyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid
Traditional IUPAC Name
(1S,2R,10S,11S,14S,15S)-14-[(4-hydroxyphenyl)carbonyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C=C(CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)=O)C(=O)C1=CC=C(O)C=C1
Độ hòa tan
2.64e-03 g/l
logP
5.16
logS
-5.2
pKa (strongest acidic)
4.58
pKa (Strongest Basic)
-6.9
PSA
74.6 Å2
Refractivity
121.45 m3·mol-1
Polarizability
47.84 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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