Tìm theo
Peridinin
Thuốc Gốc
Small Molecule
CTHH: C39H50O7
PTK: 630.8101
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C39H50O7
Phân tử khối
630.8101
Monoisotopic mass
630.355653954
InChI
InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m1/s1
InChI Key
InChIKey=UYRDHEJRPVSJFM-YGLVDFNQSA-N
IUPAC Name
(1R,3S)-3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate
Traditional IUPAC Name
peridinin
SMILES
O[C@H]1C[C@]2(C)O[C@]2(\C=C\C2=C\C(=C\C(\C)=C\C=C\C=C\C=C(/C)C=C=C3C(C)(C)C[C@@H](OC(C)=O)C[C@@]3(O)C)\OC2=O)C(C)(C)C1
Độ hòa tan
8.80e-04 g/l
logP
5.25
logS
-5.9
pKa (strongest acidic)
14.04
pKa (Strongest Basic)
-2.7
PSA
105.59 Å2
Refractivity
188.7 m3·mol-1
Polarizability
73.67 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03001
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936550
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507234
ChemSpider
http://www.chemspider.com/Chemical-Structure.434332.html
... loading
... loading