Tìm theo
AUROVERTIN B
Thuốc Gốc
Small Molecule
CTHH: C25H32O8
PTK: 460.5168
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H32O8
Phân tử khối
460.5168
Monoisotopic mass
460.209718
InChI
InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1
InChI Key
InChIKey=QXCOFYWOWZJFEA-YJMRODJJSA-N
IUPAC Name
(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate
Traditional IUPAC Name
(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate
SMILES
[H][C@]1(CC)O[C@]2(C)[C@]([H])(OC(C)=O)[C@@]1(C)O[C@@]([H])(\C=C\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1)[C@]2([H])O
Độ hòa tan
1.10e-02 g/l
logP
2.55
logS
-4.6
pKa (strongest acidic)
12.91
pKa (Strongest Basic)
-3.7
PSA
100.52 Å2
Refractivity
125.5 m3·mol-1
Polarizability
50.42 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB07394
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=444853
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443865
ChemSpider
http://www.chemspider.com/Chemical-Structure.392661.html
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