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CID 20262094

PubChem CID
20262094
Structure
CID 20262094_small.png
Molecular Formula
Status
Non-live
Molecular Weight
310.4 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20262094.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(10,13-dimethyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxyethanone

2.1.2 InChI

InChI=1S/C21H26O2/c1-20-11-4-3-5-14(20)6-7-15-16-8-9-18(19(23)13-22)21(16,2)12-10-17(15)20/h3-7,17-18,22H,8-13H2,1-2H3

2.1.3 InChIKey

GDPLABXWJSOESF-UHFFFAOYSA-N

2.1.4 SMILES

CC12CCC3C(=C1CCC2C(=O)CO)C=CC4=CC=CCC34C

2.2 Molecular Formula

C21H26O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
2
Property Name
Exact Mass
Property Value
310.193280068 g/mol
Property Name
Monoisotopic Mass
Property Value
310.193280068 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.3 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
678
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
4
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