Tìm theo
Cis-tetracosenoyl sulfatide
Các tên gọi khác (1) :
  • (2S,3R,4E)-n-nervonic-1-[beta-d-(3-sulfate)-galactopyranosyl]-2-amino-octadecene-3-ol
Thuốc Gốc
Small Molecule
CTHH: C48H91NO11S
PTK: 890.301
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C48H91NO11S
Phân tử khối
890.301
Monoisotopic mass
889.631283449
InChI
InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
InChI Key
InChIKey=ZZQWQNAZXFNSEP-JCOQVFCVSA-N
IUPAC Name
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
Traditional IUPAC Name
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
SMILES
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Độ hòa tan
2.72e-04 g/l
logP
10.29
logS
-6.5
pKa (strongest acidic)
-1.9
pKa (Strongest Basic)
0.025
PSA
192.08 Å2
Refractivity
246.11 m3·mol-1
Polarizability
108.71 Å3
Rotatable Bond Count
42
H Bond Acceptor Count
10
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
1
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04661
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5459361
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508529
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