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1421932-52-6 | 5,8,11,14-Tetraoxa-2-azaheptadecanedioic acid, 1-(bicyclo[6.1.0]non-4-yn-9-ylmethyl) 17-(2,3,4,5,6-pentafluorophenyl) ester
CAS No: 1421932-52-6 Catalog No: AG001HXA MDL No:
Product Description
Catalog Number:
AG001HXA
Chemical Name:
5,8,11,14-Tetraoxa-2-azaheptadecanedioic acid, 1-(bicyclo[6.1.0]non-4-yn-9-ylmethyl) 17-(2,3,4,5,6-pentafluorophenyl) ester
CAS Number:
1421932-52-6
Molecular Formula:
C28H34F5NO8
Molecular Weight:
607.5635
IUPAC Name:
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
InChI:
InChI=1S/C28H34F5NO8/c29-22-23(30)25(32)27(26(33)24(22)31)42-21(35)7-9-37-11-13-39-15-16-40-14-12-38-10-8-34-28(36)41-17-20-18-5-3-1-2-4-6-19(18)20/h18-20H,3-17H2,(H,34,36)
InChI Key:
SWBZFLVGZRZGCI-UHFFFAOYSA-N
SMILES:
O=C(OCC1C2C1CCC#CCC2)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(c(c1F)F)F
Properties
Complexity:
870
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
607.22g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
607.571g/mol
Monoisotopic Mass:
607.22g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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