NP-MRD: Showing NP-Card for erythro-6,8-Hexatriacontanediol (NP0335110)

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Record Information

Version

2.0

Created at

2024-09-10 23:56:04 UTC

Updated at

2024-09-10 23:56:04 UTC

NP-MRD ID

NP0335110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythro-6,8-Hexatriacontanediol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302282D          

 38 37  0  0  0  0            999 V2000
  -17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9441    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2296    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5151    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8007    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0862    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3717    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9428    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2283    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  6  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
M  END


  Mrv2104 05262302282D          

 38 37  0  0  0  0            999 V2000
  -17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9441    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2296    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5151    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8007    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0862    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3717    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9428    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2283    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  6  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C36H74O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-6-4-2/h35-38H,3-34H2,1-2H3

> <INCHI_KEY>
KGHDZWXKKZDUJI-UHFFFAOYNA-N

> <FORMULA>
C36H74O2

> <MOLECULAR_WEIGHT>
538.986

> <EXACT_MASS>
538.568881623

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.61685395259464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexatriacontane-6,8-diol

> <JCHEM_LOGP>
13.621966782666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301905

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
170.7336

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexatriacontane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -32.697  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.981  18.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.648  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -30.030  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.314  18.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -28.696  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -27.363  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.029  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.695  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -23.362  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.028  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.694  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.361  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.027  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.693  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.359  18.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.026  17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.692  18.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.358  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.025  18.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.691  17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.357  18.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.024  17.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.690  18.108   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.356  17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.023  18.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.689  17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.645  18.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.980  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.978  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.647  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.312  18.108   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.979  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.313  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.646  17.338   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.313  15.798   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.646  15.798   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   30                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   31                                                       
CONECT   30    6   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   35                                                       
CONECT   33   31   36                                                       
CONECT   34   35   36                                                       
CONECT   35   32   34   37                                                  
CONECT   36   33   34   38                                                  
CONECT   37   35                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₇₄O₂

Average Mass

538.9860 Da

Monoisotopic Mass

538.56888 Da

IUPAC Name

hexatriacontane-6,8-diol

Traditional Name

hexatriacontane-6,8-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1/C36H74O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-6-4-2/h35-38H,3-34H2,1-2H3

InChI Key

KGHDZWXKKZDUJI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	13.62	ChemAxon
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	170.73 m³·mol⁻¹	ChemAxon
Polarizability	77.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for erythro-6,8-Hexatriacontanediol (NP0335110)

MOL for NP0335110 (erythro-6,8-Hexatriacontanediol)

3D MOL for NP0335110 (erythro-6,8-Hexatriacontanediol)

3D SDF for NP0335110 (erythro-6,8-Hexatriacontanediol)

3D-SDF for NP0335110 (erythro-6,8-Hexatriacontanediol)

PDB for NP0335110 (erythro-6,8-Hexatriacontanediol)

3D PDB for NP0335110 (erythro-6,8-Hexatriacontanediol)

SMILES for NP0335110 (erythro-6,8-Hexatriacontanediol)

INCHI for NP0335110 (erythro-6,8-Hexatriacontanediol)

Structure for NP0335110 (erythro-6,8-Hexatriacontanediol)

3D Structure for NP0335110 (erythro-6,8-Hexatriacontanediol)