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1621423-14-0 | 4,7,10,13,16,19,22,25,28,31,34,37-Dodecaoxa-40-azapentatetracontanoic acid, 45-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-41-oxo-
CAS No: 1621423-14-0 Catalog No: AG001SSO MDL No:
Product Description
Catalog Number:
AG001SSO
Chemical Name:
4,7,10,13,16,19,22,25,28,31,34,37-Dodecaoxa-40-azapentatetracontanoic acid, 45-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-41-oxo-
CAS Number:
1621423-14-0
Molecular Formula:
C37H69N3O16S
Molecular Weight:
844.0193
IUPAC Name:
3-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
InChI:
InChI=1S/C37H69N3O16S/c41-34(4-2-1-3-33-36-32(31-57-33)39-37(44)40-36)38-6-8-46-10-12-48-14-16-50-18-20-52-22-24-54-26-28-56-30-29-55-27-25-53-23-21-51-19-17-49-15-13-47-11-9-45-7-5-35(42)43/h32-33,36H,1-31H2,(H,38,41)(H,42,43)(H2,39,40,44)/t32-,33-,36-/m0/s1
InChI Key:
AEMUKWXFLKZKMD-UEMWQVMZSA-N
SMILES:
O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
Properties
Complexity:
978
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
843.44g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
844.024g/mol
Monoisotopic Mass:
843.44g/mol
Rotatable Bond Count:
44
Topological Polar Surface Area:
244A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.2
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