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CID 26893007

PubChem CID
26893007
Structure
CID 26893007_small.png
Molecular Formula
Status
Non-live
Molecular Weight
453.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26893007.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,11S,12S,16R)-14-(4-acetylphenyl)-11-(furan-2-carbonyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

2.1.2 InChI

InChI=1S/C27H20N2O5/c1-15(30)16-8-10-18(11-9-16)29-26(32)21-22(27(29)33)24(25(31)20-7-4-14-34-20)28-13-12-17-5-2-3-6-19(17)23(21)28/h2-14,21-24H,1H3/p+1/t21-,22+,23-,24+/m1/s1

2.1.3 InChIKey

GTULRXCYABIVQD-QPXUXIHVSA-O

2.1.4 SMILES

CC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]([NH+]4[C@@H]3C5=CC=CC=C5C=C4)C(=O)C6=CC=CO6

2.2 Molecular Formula

C27H21N2O5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
453.5 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
453.14504677 g/mol
Property Name
Monoisotopic Mass
Property Value
453.14504677 g/mol
Property Name
Topological Polar Surface Area
Property Value
89.1 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
922
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
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