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CID 7002667

PubChem CID
7002667
Structure
CID 7002667_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.4 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7002667.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15-,16-,17-,18+,19-/m0/s1

2.1.3 InChIKey

NVKAWKQGWWIWPM-KMMPHTTGSA-N

2.1.4 SMILES

C[C@@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C

2.2 Molecular Formula

C19H30O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.4 g/mol
Property Name
XLogP3
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
290.224580195 g/mol
Property Name
Monoisotopic Mass
Property Value
290.224580195 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
458
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

4 Information Sources

CONTENTS