Np mrd loader

Showing NP-Card for benzyl ester (NP0332732)

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Record Information
Version1.0
Created at2024-03-21 22:54:31 UTC
Updated at2024-03-21 22:57:01 UTC
NP-MRD IDNP0332732
Secondary Accession NumbersNone
Natural Product Identification
Common Namebenzyl ester
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332732 (benzyl ester)


  Mrv2104 03212422542D          

 25 25  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
Download

3D MOL for NP0332732 (benzyl ester)

Download
3D SDF for NP0332732 (benzyl ester)

  Mrv2104 03212422542D          

 25 25  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(C)CCC(C)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C23H38O2/c1-4-5-6-7-8-9-11-14-20(2)17-18-21(3)23(24)25-19-22-15-12-10-13-16-22/h10,12-13,15-16,20-21H,4-9,11,14,17-19H2,1-3H3

> <INCHI_KEY>
AXGLDNGARFHXLJ-UHFFFAOYNA-N

> <FORMULA>
C23H38O2

> <MOLECULAR_WEIGHT>
346.555

> <EXACT_MASS>
346.287180464

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.065339942775964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl 2,5-dimethyltetradecanoate

> <JCHEM_LOGP>
8.067817995666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.080510076742843

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
106.3864

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 2,5-dimethyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332732 (benzyl ester)
Download
PDB for NP0332732 (benzyl ester)
HEADER    PROTEIN                                 21-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-24         0                                  
HETATM    1  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.007 -19.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

Download
3D PDB for NP0332732 (benzyl ester)
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SMILES for NP0332732 (benzyl ester)
CCCCCCCCCC(C)CCC(C)C(=O)OCC1=CC=CC=C1
Download
INCHI for NP0332732 (benzyl ester)
InChI=1/C23H38O2/c1-4-5-6-7-8-9-11-14-20(2)17-18-21(3)23(24)25-19-22-15-12-10-13-16-22/h10,12-13,15-16,20-21H,4-9,11,14,17-19H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H38O2
Average Mass346.5550 Da
Monoisotopic Mass346.28718 Da
IUPAC Namebenzyl 2,5-dimethyltetradecanoate
Traditional Namebenzyl 2,5-dimethyltetradecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(C)CCC(C)C(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1/C23H38O2/c1-4-5-6-7-8-9-11-14-20(2)17-18-21(3)23(24)25-19-22-15-12-10-13-16-22/h10,12-13,15-16,20-21H,4-9,11,14,17-19H2,1-3H3
InChI KeyAXGLDNGARFHXLJ-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_ NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)marie.matos@upr.eduUniversity of Puerto Rico, Medical Sciences CampusMarie Liza Matos Hernandez2024-03-21View Spectrum
1D_ NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)marie.matos@upr.eduUniversity of Puerto Rico, Medical Sciences CampusMarie Liza Matos Hernandez2024-03-21View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.07ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity106.39 m³·mol⁻¹ChemAxon
Polarizability44.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available