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CID 74428061

PubChem CID
74428061
Structure
CID 74428061_small.png
Molecular Formula
Status
Non-live
Molecular Weight
304.5 g/mol
Dates
  • Create:
    2014-06-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 74428061.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl)methanediol

2.1.2 InChI

InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3

2.1.3 InChIKey

UKPKCEDWXTYXKB-UHFFFAOYSA-N

2.1.4 SMILES

CC1(CCC2C(=CCC3C2(CCCC3(C)C(O)O)C)C1)C=C

2.2 Molecular Formula

C20H32O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.5 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
304.240230259 g/mol
Property Name
Monoisotopic Mass
Property Value
304.240230259 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.5 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
494
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
5
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