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CID 9807008

PubChem CID
9807008
Structure
CID 9807008_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
530.4 g/mol
Dates
  • Create:
    2006-10-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9807008.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(19S)-19-benzyl-8,24-dichloro-12-oxa-1,4,17,20,22-pentazatricyclo[19.3.1.06,11]pentacosa-6(11),7,9,20,23-pentaene-3,25-dione

2.1.2 InChI

InChI=1S/C26H29Cl2N5O3/c27-20-8-9-22-19(13-20)14-30-24(34)17-33-23(28)16-31-25(26(33)35)32-21(12-18-6-2-1-3-7-18)15-29-10-4-5-11-36-22/h1-3,6-9,13,16,21,29H,4-5,10-12,14-15,17H2,(H,30,34)(H,31,32)/t21-/m0/s1

2.1.3 InChIKey

UNYWSFMNRIYRDN-NRFANRHFSA-N

2.1.4 SMILES

C1CCOC2=C(CNC(=O)CN3C(=CNC(=N[C@H](CNC1)CC4=CC=CC=C4)C3=O)Cl)C=C(C=C2)Cl

2.2 Molecular Formula

C26H29Cl2N5O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
530.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
529.1647452 g/mol
Property Name
Monoisotopic Mass
Property Value
529.1647452 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.1 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
817
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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