NP-MRD: Showing NP-Card for n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid (NP0245025)

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Record Information

Version

2.0

Created at

2022-09-07 05:57:19 UTC

Updated at

2022-09-07 05:57:20 UTC

NP-MRD ID

NP0245025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid

Description

N-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid is found in Buxus sempervirens. N-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261504462D          

 32 36  0  0  0  0            999 V2000
    0.6905   -2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -0.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6350   -2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 20  1  0  0  0  0
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 27 32  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004261504462D          

 32 36  0  0  0  0            999 V2000
    0.6905   -2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0245025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC(=O)C1(C)CC=C1CC3=CCC(NC(=O)C4=CC=CC=C4)C(C)(C)C3CCC21

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO2/c1-27(2)22-11-12-23-21(14-16-29(4)25(31)15-17-28(23,29)3)18-20(22)10-13-24(27)30-26(32)19-8-6-5-7-9-19/h5-10,14,22-24H,11-13,15-18H2,1-4H3,(H,30,32)

> <INCHI_KEY>
KQLTVWLESJUBJG-UHFFFAOYSA-N

> <FORMULA>
C29H37NO2

> <MOLECULAR_WEIGHT>
431.62

> <EXACT_MASS>
431.282429435

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98609989461179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzamide

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
5.70980716

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.68748917879575

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.086244514148621

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5983621375819891

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
130.75139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.289  -4.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.267  -3.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.269  -4.799   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.926  -2.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.910  -1.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.236  -0.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.577  -1.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.772  -0.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.276  -0.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.131   0.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.668   0.520   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.350  -0.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.334   0.324   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.832  -1.277   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.041  -0.323   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.894  -2.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.450  -3.350   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.495  -2.141   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.779  -3.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.959  -2.042   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.304  -3.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.806  -3.794   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.593  -2.846   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.400  -3.656   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.385  -5.196   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.957  -5.952   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.711  -5.979   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.695  -7.519   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.021  -8.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.362  -7.546   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.378  -6.006   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.052  -5.223   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   23                                             
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    9   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2    7                                                  
CONECT   24    4   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Value	Source
N-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0,.0,]octadeca-1(18),3-dien-6-yl}benzenecarboximidate	Generator
N-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidate	Generator

Chemical Formula

C₂₉H₃₇NO₂

Average Mass

431.6200 Da

Monoisotopic Mass

431.28243 Da

IUPAC Name

N-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzamide

Traditional Name

N-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzamide

CAS Registry Number

Not Available

SMILES

CC12CCC(=O)C1(C)CC=C1CC3=CCC(NC(=O)C4=CC=CC=C4)C(C)(C)C3CCC21

InChI Identifier

InChI=1S/C29H37NO2/c1-27(2)22-11-12-23-21(14-16-29(4)25(31)15-17-28(23,29)3)18-20(22)10-13-24(27)30-26(32)19-8-6-5-7-9-19/h5-10,14,22-24H,11-13,15-18H2,1-4H3,(H,30,32)

InChI Key

KQLTVWLESJUBJG-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

Species Name	Source	Reference
Buxus sempervirens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Secondary carboxylic acid amide
Ketone
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	6.44	ALOGPS
logP	5.71	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	130.75 m³·mol⁻¹	ChemAxon
Polarizability	50.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75291585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid (NP0245025)

MOL for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

3D MOL for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

3D SDF for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

3D-SDF for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

PDB for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

3D PDB for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

SMILES for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

INCHI for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

Structure for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)

3D Structure for NP0245025 (n-{7,7,12,16-tetramethyl-15-oxotetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-6-yl}benzenecarboximidic acid)