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10018-94-7 | Coenzyme A, S-(2E)-2-octenoate
CAS No: 10018-94-7 Catalog No: AG00016A MDL No:
Product Description
Catalog Number:
AG00016A
Chemical Name:
Coenzyme A, S-(2E)-2-octenoate
CAS Number:
10018-94-7
IUPAC Name:
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-enethioate
InChI:
InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24?,28-/m1/s1
InChI Key:
CPSDNAXXKWVYIY-FFJUWABQSA-N
Properties
Complexity:
1530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
891.204g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
891.716g/mol
Monoisotopic Mass:
891.204g/mol
Rotatable Bond Count:
25
Topological Polar Surface Area:
389A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
-2.8
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