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CID 7000986

PubChem CID
7000986
Structure
CID 7000986_small.png
Molecular Formula
Status
Non-live
Molecular Weight
418.5 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7000986.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-pyridin-3-ylpiperidin-1-yl]-[(1S,2S,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanone

2.1.2 InChI

InChI=1S/C22H30N2O6/c1-21(2)27-15-16(28-21)18-20(30-22(3,4)29-18)26-17(15)19(25)24-11-6-5-9-14(24)13-8-7-10-23-12-13/h7-8,10,12,14-18,20H,5-6,9,11H2,1-4H3/t14-,15-,16+,17-,18+,20-/m1/s1

2.1.3 InChIKey

JSEMXVOQOIOVDZ-CZLFUSQZSA-N

2.1.4 SMILES

CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@H]3[C@H]2OC(O3)(C)C)C(=O)N4CCCC[C@@H]4C5=CN=CC=C5)C

2.2 Molecular Formula

C22H30N2O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
418.5 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
418.21038668 g/mol
Property Name
Monoisotopic Mass
Property Value
418.21038668 g/mol
Property Name
Topological Polar Surface Area
Property Value
79.4A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
670
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
6
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