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1252257-56-9 | Propanoic acid, 3-[[25-oxo-27-(2-pyridinyldithio)-3,6,9,12,15,18,21-heptaoxa-24-azaheptacos-1-yl]oxy]-, 2,5-dioxo-1-pyrrolidinyl ester
CAS No: 1252257-56-9 Catalog No: AG000ND4 MDL No:
Product Description
Catalog Number:
AG000ND4
Chemical Name:
Propanoic acid, 3-[[25-oxo-27-(2-pyridinyldithio)-3,6,9,12,15,18,21-heptaoxa-24-azaheptacos-1-yl]oxy]-, 2,5-dioxo-1-pyrrolidinyl ester
CAS Number:
1252257-56-9
Molecular Formula:
C31H49N3O13S2
Molecular Weight:
735.8631
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
InChI:
InChI=1S/C31H49N3O13S2/c35-27(7-26-48-49-28-3-1-2-8-33-28)32-9-11-40-13-15-42-17-19-44-21-23-46-25-24-45-22-20-43-18-16-41-14-12-39-10-6-31(38)47-34-29(36)4-5-30(34)37/h1-3,8H,4-7,9-26H2,(H,32,35)
InChI Key:
HKFFRXQWQMCBEO-UHFFFAOYSA-N
SMILES:
O=C(CCSSc1ccccn1)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
Properties
Complexity:
878
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
735.271g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
735.861g/mol
Monoisotopic Mass:
735.271g/mol
Rotatable Bond Count:
34
Topological Polar Surface Area:
230A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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