NP-MRD: Showing NP-Card for 4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate (NP0201186)

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Record Information

Version

2.0

Created at

2022-09-04 20:11:03 UTC

Updated at

2022-09-04 20:11:03 UTC

NP-MRD ID

NP0201186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate

Description

CHEMBL255868 belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review very few articles have been published on CHEMBL255868.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222112D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042222112D          

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M  END
> <DATABASE_ID>
NP0201186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2C(=O)C3=C(OC(=O)C4=CC=C(Br)C=C4)C=CC(OC(=O)C4=CC=C(Br)C=C4)=C3CC2(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22Br2O6/c1-16-22(33)13-14-30(2)15-21-23(37-28(35)17-3-7-19(31)8-4-17)11-12-24(25(21)27(34)26(16)30)38-29(36)18-5-9-20(32)10-6-18/h3-12H,13-15H2,1-2H3

> <INCHI_KEY>
WKUGSQLFSYNRNN-UHFFFAOYSA-N

> <FORMULA>
C30H22Br2O6

> <MOLECULAR_WEIGHT>
638.308

> <EXACT_MASS>
635.978314

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83376492215306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-5,6,7,9,10,10a-hexahydroanthracen-1-yl 4-bromobenzoate

> <JCHEM_LOGP>
8.123430277333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.595671819477804

> <JCHEM_PKA_STRONGEST_BASIC>
-6.393999223008627

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
150.02720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5H-anthracen-1-yl 4-bromobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0      16.004  -3.080   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0      16.004  -4.620   0.000  0.00  0.00          Br+0
HETATM   29  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   31                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    7   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   20    6   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32    3   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂Br₂O₆

Average Mass

638.3080 Da

Monoisotopic Mass

635.97831 Da

IUPAC Name

4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-5,6,7,9,10,10a-hexahydroanthracen-1-yl 4-bromobenzoate

Traditional Name

4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5H-anthracen-1-yl 4-bromobenzoate

CAS Registry Number

Not Available

SMILES

CC1=C2C(=O)C3=C(OC(=O)C4=CC=C(Br)C=C4)C=CC(OC(=O)C4=CC=C(Br)C=C4)=C3CC2(C)CCC1=O

InChI Identifier

InChI=1S/C30H22Br2O6/c1-16-22(33)13-14-30(2)15-21-23(37-28(35)17-3-7-19(31)8-4-17)11-12-24(25(21)27(34)26(16)30)38-29(36)18-5-9-20(32)10-6-18/h3-12H,13-15H2,1-2H3

InChI Key

WKUGSQLFSYNRNN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Benzoate ester
Phenol ester
Tetralin
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Aryl ketone
Benzoyl
Cyclohexenone
Halobenzene
Bromobenzene
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organobromide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.12	ChemAxon
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.03 m³·mol⁻¹	ChemAxon
Polarizability	57.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23314388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24770030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate (NP0201186)

MOL for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

3D MOL for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

3D SDF for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

3D-SDF for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

PDB for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

3D PDB for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

SMILES for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

INCHI for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

Structure for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)

3D Structure for NP0201186 (4-(4-bromobenzoyloxy)-8,10a-dimethyl-7,9-dioxo-6,10-dihydro-5h-anthracen-1-yl 4-bromobenzoate)