Tìm theo
4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One
Thuốc Gốc
Small Molecule
CTHH: C23H34O5
PTK: 390.5131
3 beta,12 beta,14-Trihydroxy-5 beta-card-20(22)-enolide. A cardenolide which is the aglycon of digoxin. Can be obtained by hydrolysis of digoxin or from Digitalis orientalis L. and Digitalis lanata Ehrh. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H34O5
Phân tử khối
390.5131
Monoisotopic mass
390.240624198
InChI
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18-,19+,21-,22-,23+/m0/s1
InChI Key
InChIKey=SHIBSTMRCDJXLN-VXSBHOQESA-N
IUPAC Name
4-[(1S,2S,5S,7S,10R,11R,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one
Traditional IUPAC Name
4-[(1S,2S,5S,7S,10R,11R,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one
SMILES
C[C@@]12[C@H](CC[C@@]1(O)[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1
Độ hòa tan
6.32e-02 g/l
logP
1.84
logS
-3.8
pKa (strongest acidic)
7.15
pKa (Strongest Basic)
-1.4
PSA
86.99 Å2
Refractivity
105.16 m3·mol-1
Polarizability
43.65 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03671
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936752
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46509019
ChemSpider
http://www.chemspider.com/Chemical-Structure.529067.html
... loading
... loading