CID 40467970
PubChem CID
40467970
Structure
Molecular Formula
Status
Non-live
Molecular Weight
518.6 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(6S,7S)-7-[[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/p-1/t8-,14-,16-/m0/s1
JSDXOWVAHXDYCU-QZOJXLDYSA-M
CN1C(=NN=N1)SCC2=C(N3[C@H]([C@@](C3=O)(NC(=O)CSC[C@@H](C(=O)[O-])[NH3+])OC)SC2)C(=O)[O-]
C16H20N7O7S3-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
518.6 g/mol
Property Name
XLogP3
Property Value
-2.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
518.05863452 g/mol
Property Name
Monoisotopic Mass
Property Value
518.05863452 g/mol
Property Name
Topological Polar Surface Area
Property Value
286 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
851
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS