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CID 40467970

PubChem CID
40467970
Structure
CID 40467970_small.png
Molecular Formula
Status
Non-live
Molecular Weight
518.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40467970.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(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

2.1.2 InChI

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

2.1.3 InChIKey

JSDXOWVAHXDYCU-QZOJXLDYSA-M

2.1.4 SMILES

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-]

2.2 Molecular Formula

C16H20N7O7S3-

3 Chemical and Physical Properties

3.1 Computed Properties

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

5 Information Sources

CONTENTS