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459426-22-3

459426-22-3 | 21-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-17-oxo-4,7,10,13-tetraoxa-16-azaheneicosanoic acid 2,5-dioxo-1-pyrrolidinyl ester

CAS No: 459426-22-3 Catalog No: AG0039K0 MDL No:MFCD08458915

Product Description

Catalog Number:
AG0039K0
Chemical Name:
21-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-17-oxo-4,7,10,13-tetraoxa-16-azaheneicosanoic acid 2,5-dioxo-1-pyrrolidinyl ester
CAS Number:
459426-22-3
Molecular Formula:
C25H40N4O10S
Molecular Weight:
588.6709
MDL Number:
MFCD08458915
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
InChI:
InChI=1S/C25H40N4O10S/c30-20(4-2-1-3-19-24-18(17-40-19)27-25(34)28-24)26-8-10-36-12-14-38-16-15-37-13-11-35-9-7-23(33)39-29-21(31)5-6-22(29)32/h18-19,24H,1-17H2,(H,26,30)(H2,27,28,34)/t18-,19-,24-/m0/s1
InChI Key:
DTLVBHCSSNJCMJ-JXQFQVJHSA-N
SMILES:
O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O

Properties

Complexity:
848  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
3  
Defined Bond Stereocenter Count:
0
Exact Mass:
588.247g/mol
Formal Charge:
0
Heavy Atom Count:
40  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
588.673g/mol
Monoisotopic Mass:
588.247g/mol
Rotatable Bond Count:
22  
Topological Polar Surface Area:
196A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6  

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