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CID 54746599

PubChem CID
54746599
Structure
CID 54746599_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
625.7 g/mol
Dates
  • Create:
    2011-12-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 54746599.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(dimethylamino)-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hexylsulfamic acid

2.1.2 InChI

InChI=1S/C22H24N2O8.C6H15NO3S/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-2-3-4-5-6-7-11(8,9)10/h4-6,9-10,15,25-27,31-32H,7H2,1-3H3,(H2,23,30);7H,2-6H2,1H3,(H,8,9,10)

2.1.3 InChIKey

NOXINGXUCXHSDM-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCNS(=O)(=O)O.CC1(C2CC3C(C(=C(C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O

2.2 Molecular Formula

C28H39N3O11S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
625.7 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
625.23053024 g/mol
Property Name
Monoisotopic Mass
Property Value
625.23053024 g/mol
Property Name
Topological Polar Surface Area
Property Value
256 A^2
Property Name
Heavy Atom Count
Property Value
43
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1140
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
5
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS