(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
Thuốc Gốc
Small Molecule
CTHH: C24H40O4
PTK: 392.572
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
392.572
Monoisotopic mass
392.292659768
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChI Key
InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N
IUPAC Name
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
Traditional IUPAC Name
deoxycholic acid
SMILES
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C
Độ hòa tan
1.73e-02 g/l
logP
3.79
logS
-4.3
pKa (strongest acidic)
4.65
pKa (Strongest Basic)
-0.35
PSA
77.76 Å2
Refractivity
109.2 m3·mol-1
Polarizability
46.28 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
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
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