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CID 25427210

PubChem CID
25427210
Structure
CID 25427210_small.png
Molecular Formula
Status
Non-live
Molecular Weight
480.6 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25427210.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(E)-[(8S,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

2.1.2 InChI

InChI=1S/C28H40N4O3/c1-18(33)23-6-7-24-22-5-4-19-14-20(8-11-27(19,2)25(22)9-12-28(23,24)3)32-35-16-26(34)30-13-10-21-15-29-17-31-21/h14-15,17,22-25H,4-13,16H2,1-3H3,(H,29,31)(H,30,34)/b32-20+/t22-,23-,24+,25+,27-,28+/m0/s1

2.1.3 InChIKey

QNQACIGXQHKRNE-NCMJAPTGSA-N

2.1.4 SMILES

CC(=O)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=C/C(=N/OCC(=O)NCCC5=CN=CN5)/CC[C@]34C)C

2.2 Molecular Formula

C28H40N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
480.6 g/mol
Property Name
XLogP3
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
480.31004115 g/mol
Property Name
Monoisotopic Mass
Property Value
480.31004115 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.4 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
901
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
6
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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