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Showing NP-Card for Diethylene glycol distearate (NP0338050)

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Record Information
Version2.0
Created at2024-09-11 13:37:07 UTC
Updated at2024-09-11 13:37:07 UTC
NP-MRD IDNP0338050
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiethylene glycol distearate
DescriptionDiethylene glycol distearate, also known as oxydiethane-1,2-diyl distearate or oxydiethylene stearate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Diethylene glycol distearate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338050 (Diethylene glycol distearate)


  Mrv0541 05061308572D          

 45 44  0  0  0  0            999 V2000
  -14.7395   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2683   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3105   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8816   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4526   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9815   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0237   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 40  1  0  0  0  0
M  END
Download

3D MOL for NP0338050 (Diethylene glycol distearate)

Download
3D SDF for NP0338050 (Diethylene glycol distearate)

  Mrv0541 05061308572D          

 45 44  0  0  0  0            999 V2000
  -14.7395   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3105   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5961   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1249   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8816   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6960   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4526   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9815   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7382   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0237   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8381   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5948   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0338050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3

> <INCHI_KEY>
YKDMBTQVKVEMSA-UHFFFAOYSA-N

> <FORMULA>
C40H78O5

> <MOLECULAR_WEIGHT>
639.0443

> <EXACT_MASS>
638.584925606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
87.20702390943725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
14.364727875666668

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.153952792697326

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
191.18390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338050 (Diethylene glycol distearate)
Download
PDB for NP0338050 (Diethylene glycol distearate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -27.514 -15.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.501 -15.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.180 -16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.167 -16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.846 -15.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.834 -15.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.513 -16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.500 -16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.179 -15.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.166 -15.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.845 -16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.833 -16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.512 -15.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.499 -15.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.178 -16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.165 -16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.844 -15.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.831 -15.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.511 -16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.498 -16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.177 -15.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.164 -15.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.843 -16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.830 -16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.509 -15.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.497 -15.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.176 -16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.163 -16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.842 -15.234   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.829 -15.234   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.508 -16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.496 -16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.175 -15.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.162 -15.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.840 -15.234   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.827 -15.234   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.174 -16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.161 -16.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.841 -16.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.828 -16.004   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.841 -17.544   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.828 -17.544   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.494 -16.004   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.507 -15.234   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.495 -15.234   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   39                                                       
CONECT   34   32   40                                                       
CONECT   35   37   43                                                       
CONECT   36   38   43                                                       
CONECT   37   35   44                                                       
CONECT   38   36   45                                                       
CONECT   39   33   41   44                                                  
CONECT   40   34   42   45                                                  
CONECT   41   39                                                            
CONECT   42   40                                                            
CONECT   43   35   36                                                       
CONECT   44   37   39                                                       
CONECT   45   38   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

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3D PDB for NP0338050 (Diethylene glycol distearate)
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SMILES for NP0338050 (Diethylene glycol distearate)
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC
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INCHI for NP0338050 (Diethylene glycol distearate)
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
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Synonyms
ValueSource
Diethylene glycol distearic acidGenerator
Octadecanoic acid, 1,1'-(oxydi-2,1-ethanediyl) esterHMDB
Octadecanoic acid, oxydi-2,1-ethanediyl esterHMDB
Oxydi-2,1-ethanediyl dioctadecanoateHMDB
Oxydiethane-1,2-diyl distearateHMDB
Oxydiethylene stearateHMDB
Stearic acid, oxydiethylene esterHMDB
Witconol cadHMDB
2-[2-(Octadecanoyloxy)ethoxy]ethyl octadecanoic acidGenerator
Diethylene glycol distearateMeSH
Chemical FormulaC40H78O5
Average Mass639.0443 Da
Monoisotopic Mass638.58493 Da
IUPAC Name2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate
Traditional Name2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChI KeyYKDMBTQVKVEMSA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP10.51ALOGPS
logP14.36ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity191.18 m³·mol⁻¹ChemAxon
Polarizability87.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036223  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015081  
KNApSAcK IDNot Available
Chemspider ID54985  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61026  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References