Tìm theo
Pregnenolone
Thuốc Gốc
Small Molecule
CTHH: C21H32O2
PTK: 316.4776
A 21-carbon steroid, derived from CHOLESTEROL and found in steroid hormone-producing tissues. Pregnenolone is the precursor to GONADAL STEROID HORMONES and the adrenal CORTICOSTEROIDS. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H32O2
Phân tử khối
316.4776
Monoisotopic mass
316.240230268
InChI
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
InChI Key
InChIKey=ORNBQBCIOKFOEO-QGVNFLHTSA-N
IUPAC Name
1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one
Traditional IUPAC Name
pregnenolone
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O
Độ hòa tan
1.36e-02 g/l
logP
3.58
logS
-4.4
pKa (strongest acidic)
18.2
pKa (Strongest Basic)
-1.4
PSA
37.3 Å2
Refractivity
93.76 m3·mol-1
Polarizability
38.05 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02789
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=8955
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506718
ChemSpider
http://www.chemspider.com/Chemical-Structure.8611.html
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