Cholesteryl Linoleate
Thuốc Gốc
Small Molecule
CAS: 604-33-1
CTHH: C45H76O2
PTK: 649.0837
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
649.0837
Monoisotopic mass
648.584531676
InChI
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11+,15-14+/t36-,38-,39+,40-,41+,42-,44-,45-/m1/s1
InChI Key
InChIKey=NAACPBBQTFFYQB-UUIYXWHBSA-N
IUPAC Name
(1R,2S,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9E,12E)-octadeca-9,12-dienoate
Traditional IUPAC Name
cholesteryl linoleate
SMILES
CCCCC\C=C\C\C=C\CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]23)C1
Độ hòa tan
5.79e-06 g/l
logP
14.2
logS
-8.1
pKa (Strongest Basic)
-7
PSA
26.3 Å2
Refractivity
205.64 m3·mol-1
Polarizability
85.76 Å3
Rotatable Bond Count
21
H Bond Acceptor Count
1
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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