Tìm theo
Aspartate Semialdehyde
Thuốc Gốc
Small Molecule
CTHH: C52H88N2O40
PTK: 1381.2445
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C52H88N2O40
Phân tử khối
1381.2445
Monoisotopic mass
1380.491335706
InChI
InChI=1S/C52H88N2O40/c1-12(62)53-14-10-80-20(8-60)40(24(14)64)89-46-23(54-13(2)63)31(71)41(21(9-61)87-46)90-50-39(79)43(30(70)22(88-50)11-81-47-38(78)42(29(69)19(7-59)82-47)91-48-36(76)32(72)25(65)15(3-55)83-48)92-51-45(35(75)28(68)17(5-57)85-51)94-52-44(34(74)27(67)18(6-58)86-52)93-49-37(77)33(73)26(66)16(4-56)84-49/h14-52,55-61,64-79H,3-11H2,1-2H3,(H,53,62)(H,54,63)/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48+,49+,50+,51+,52+/m0/s1
InChI Key
InChIKey=JGGLZQUGOKVDGS-VYTIMWRQSA-N
IUPAC Name
N-[(3S,4R,5S,6R)-5-{[(2R,3S,4S,5S,6S)-5-{[(2R,3S,4S,5S,6S)-4-{[(2R,3R,4R,5R,6S)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional IUPAC Name
aspartate semialdehyde
SMILES
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O
Độ hòa tan
2.62e+02 g/l
logP
-16
logS
-0.72
pKa (strongest acidic)
11.56
pKa (Strongest Basic)
-3.7
PSA
661.94 Å2
Refractivity
283.99 m3·mol-1
Polarizability
131.29 Å3
Rotatable Bond Count
24
H Bond Acceptor Count
40
H Bond Donor Count
25
Physiological Charge
0
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04498
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936991
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505846
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