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CID 51397523

PubChem CID
51397523
Structure
CID 51397523_small.png
Molecular Formula
Status
Non-live
Molecular Weight
479.0 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51397523.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8R,9S,10S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate

2.1.2 InChI

InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19+,23+,24+,25-,26-/m1/s1

2.1.3 InChIKey

FBRAWBYQGRLCEK-PKAKCBJXSA-N

2.1.4 SMILES

CCCC(=O)O[C@]1([C@@H](C[C@@H]2[C@@]1(CC(=O)[C@@]3([C@@H]2CCC4=CC(=O)C=C[C@@]43C)F)C)C)C(=O)CCl

2.2 Molecular Formula

C26H32ClFO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
479.0 g/mol
Property Name
XLogP3
Property Value
3.8
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
6
Property Name
Exact Mass
Property Value
478.1922300 g/mol
Property Name
Monoisotopic Mass
Property Value
478.1922300 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.5 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
987
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