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CID 6543718

PubChem CID
6543718
Structure
CID 6543718_small.png
Molecular Formula
Status
Non-live
Molecular Weight
332.5 g/mol
Dates
  • Create:
    2006-05-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6543718.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,4R,5S,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

2.1.2 InChI

InChI=1S/C21H32O3/c1-18-10-6-15-19(2)8-5-9-20(3,17(23)24-4)14(19)7-11-21(15,13-18)12-16(18)22/h14-15H,5-13H2,1-4H3/t14-,15+,18+,19-,20+,21+/m1/s1

2.1.3 InChIKey

WWTGKEKQZGKXDC-GRBCJTKESA-N

2.1.4 SMILES

C[C@]12CC[C@H]3[C@@]4(CCC[C@]([C@@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)OC)C

2.2 Molecular Formula

C21H32O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
332.5 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
332.23514488 g/mol
Property Name
Monoisotopic Mass
Property Value
332.23514488 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.4 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
598
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