NP-MRD: Showing NP-Card for (-)-1-Cyclohexyl-4-tricosanol (NP0335756)

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Record Information

Version

2.0

Created at

2024-09-11 03:05:04 UTC

Updated at

2024-09-11 03:05:05 UTC

NP-MRD ID

NP0335756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-1-Cyclohexyl-4-tricosanol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305372D          

 30 30  0  0  0  0            999 V2000
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
M  END


  Mrv2104 05262305372D          

 30 30  0  0  0  0            999 V2000
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)CCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1/C29H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-29(30)27-22-25-28-23-19-18-20-24-28/h28-30H,2-27H2,1H3

> <INCHI_KEY>
NOUDABILYBTVKT-UHFFFAOYNA-N

> <FORMULA>
C29H58O

> <MOLECULAR_WEIGHT>
422.782

> <EXACT_MASS>
422.448766488

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.513058444686976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclohexyltricosan-4-ol

> <JCHEM_LOGP>
11.34822318933333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484167035320105

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748253387509862

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.0461

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclohexyltricosan-4-ol

> <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      14.671  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009  25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.013  23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.013  24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.679  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.343  24.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.678  24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.679  25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.345  23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011  25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.677  25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.344  25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.345  24.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010  24.640   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.010  23.100   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                                                       
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   21                                                       
CONECT   18   19   20                                                       
CONECT   19   18   23                                                       
CONECT   20   18   24                                                       
CONECT   21   17   26                                                       
CONECT   22   25   27                                                       
CONECT   23   19   28                                                       
CONECT   24   20   28                                                       
CONECT   25   22   28                                                       
CONECT   26   21   29                                                       
CONECT   27   22   29                                                       
CONECT   28   23   24   25                                                  
CONECT   29   26   27   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₈O

Average Mass

422.7820 Da

Monoisotopic Mass

422.44877 Da

IUPAC Name

1-cyclohexyltricosan-4-ol

Traditional Name

1-cyclohexyltricosan-4-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(O)CCCC1CCCCC1

InChI Identifier

InChI=1/C29H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-29(30)27-22-25-28-23-19-18-20-24-28/h28-30H,2-27H2,1H3

InChI Key

NOUDABILYBTVKT-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	11.35	ChemAxon
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	135.05 m³·mol⁻¹	ChemAxon
Polarizability	60.51 Å³	ChemAxon
Number of Rings	1	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 (-)-1-Cyclohexyl-4-tricosanol (NP0335756)

MOL for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

3D MOL for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

3D SDF for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

3D-SDF for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

PDB for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

3D PDB for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

SMILES for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

INCHI for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

Structure for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)

3D Structure for NP0335756 ((-)-1-Cyclohexyl-4-tricosanol)