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CID 42066830

PubChem CID
42066830
Structure
CID 42066830_small.png
Molecular Formula
Status
Non-live
Molecular Weight
356.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42066830.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8R,9R,13R,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate

2.1.2 InChI

InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19+,20-,21-,23+/m0/s1

2.1.3 InChIKey

RSEPBGGWRJCQGY-DXGJXXFVSA-N

2.1.4 SMILES

CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(CC[C@@H]3[C@H]2CCC4=C3C=CC(=C4)O)C

2.2 Molecular Formula

C23H32O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
356.5 g/mol
Property Name
XLogP3
Property Value
6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
356.23514488 g/mol
Property Name
Monoisotopic Mass
Property Value
356.23514488 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.5 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
518
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
5
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