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CID 40768249

PubChem CID
40768249
Structure
CID 40768249_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40768249.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,5R,8S,9R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

2.1.2 InChI

InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18-,19-/m1/s1

2.1.3 InChIKey

DJTOLSNIKJIDFF-XKOWKRFSSA-N

2.1.4 SMILES

C[C@]12CCC[C@@H]1[C@@H]3CC[C@@H]4C[C@H](CC[C@]4([C@@H]3CC2)C)O

2.2 Molecular Formula

C19H32O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.5 g/mol
Property Name
XLogP3-AA
Property Value
5.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
276.245315640 g/mol
Property Name
Monoisotopic Mass
Property Value
276.245315640 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
391
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
7
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