Tìm theo
4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One
Thuốc Gốc
Small Molecule
CTHH: C23H34O4
PTK: 374.5137
3 beta,14-Dihydroxy-5 beta-card-20(22)enolide. A cardenolide which is the aglycon of digitoxin. Synonyms: Cerberigenin; Echujetin; Evonogenin; Thevetigenin. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H34O4
Phân tử khối
374.5137
Monoisotopic mass
374.245709576
InChI
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23+/m0/s1
InChI Key
InChIKey=XZTUSOXSLKTKJQ-VDJKCIMNSA-N
IUPAC Name
4-[(1S,2S,5S,7S,10R,11R,14R,15R)-5,11-dihydroxy-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,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one
SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
Độ hòa tan
2.44e-02 g/l
logP
3.07
logS
-4.2
pKa (strongest acidic)
7.18
pKa (Strongest Basic)
0.25
PSA
66.76 Å2
Refractivity
103.64 m3·mol-1
Polarizability
42.73 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
3
H Bond Donor Count
2
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/DB04177
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936912
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508220
ChemSpider
http://www.chemspider.com/Chemical-Structure.241192.html
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