Tìm theo
5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
Thuốc Gốc
Small Molecule
CTHH: C25H38O5
PTK: 418.5662
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H38O5
Phân tử khối
418.5662
Monoisotopic mass
418.271924326
InChI
InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
InChI Key
InChIKey=UVTGFMKBPVLATL-DSOJQRAMSA-N
IUPAC Name
4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid
Traditional IUPAC Name
4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O)C(C)=O
Độ hòa tan
1.75e-03 g/l
logP
4.25
logS
-5.4
pKa (strongest acidic)
4.11
pKa (Strongest Basic)
-6.9
PSA
80.67 Å2
Refractivity
112.95 m3·mol-1
Polarizability
48.06 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08510
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5289324
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444981
ChemSpider
http://www.chemspider.com/Chemical-Structure.4451314.html
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