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CID 40947347

PubChem CID
40947347
Structure
CID 40947347_small.png
Molecular Formula
Status
Non-live
Molecular Weight
458.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40947347.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-1-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]piperidine-3-carboxylate

2.1.2 InChI

InChI=1S/C27H25NO6/c1-16-19(9-10-25(29)28-11-5-8-18(14-28)26(30)31)27(32)34-24-13-23-21(12-20(16)24)22(15-33-23)17-6-3-2-4-7-17/h2-4,6-7,12-13,15,18H,5,8-11,14H2,1H3,(H,30,31)/p-1/t18-/m1/s1

2.1.3 InChIKey

YIQIXIFAKANZHT-GOSISDBHSA-M

2.1.4 SMILES

CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=CC=C4)CCC(=O)N5CCC[C@H](C5)C(=O)[O-]

2.2 Molecular Formula

C27H24NO6-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
458.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
458.16036249 g/mol
Property Name
Monoisotopic Mass
Property Value
458.16036249 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.9 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
841
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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