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CID 7003541

PubChem CID
7003541
Structure
CID 7003541_small.png
Molecular Formula
Status
Non-live
Molecular Weight
374.5 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7003541.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,8R,9R,10S,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

2.1.2 InChI

InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17-,18+,19+,20-,21+,22-,23+/m1/s1

2.1.3 InChIKey

QXKRUGDXPWHXHL-OZIBOATISA-N

2.1.4 SMILES

CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4OC(=O)C)C)C

2.2 Molecular Formula

C23H34O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
374.5 g/mol
Property Name
XLogP3
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
374.24570956 g/mol
Property Name
Monoisotopic Mass
Property Value
374.24570956 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.6 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
667
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