NP-MRD: Showing NP-Card for (4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane (NP0223752)

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Record Information

Version

2.0

Created at

2022-09-06 01:56:12 UTC

Updated at

2022-09-06 01:56:13 UTC

NP-MRD ID

NP0223752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane

Description

(S,r,r,S,r,s)-4,6,8,10,16,18-hexamethyldocosane belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes. (4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane is found in Antitrogus parvulus. (4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane was first documented in 2008 (PMID: 18275210). Based on a literature review very few articles have been published on (S,r,r,S,r,s)-4,6,8,10,16,18-hexamethyldocosane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203562D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062203562D          

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M  END
> <DATABASE_ID>
NP0223752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H](C)C[C@H](C)CCCCC[C@H](C)C[C@@H](C)C[C@H](C)C[C@@H](C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H58/c1-9-11-16-24(4)19-25(5)17-13-12-14-18-26(6)21-28(8)22-27(7)20-23(3)15-10-2/h23-28H,9-22H2,1-8H3/t23-,24-,25+,26-,27+,28+/m0/s1

> <INCHI_KEY>
STQCZSKIOVDDDU-IHUOSMAKSA-N

> <FORMULA>
C28H58

> <MOLECULAR_WEIGHT>
394.772

> <EXACT_MASS>
394.453851868

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
55.48451028857244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-hexamethyldocosane

> <JCHEM_LOGP>
11.966351110666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
130.31579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-hexamethyldocosane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.457  10.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.125  10.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.127  10.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.794  10.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.462  10.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.129  10.463   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₈

Average Mass

394.7720 Da

Monoisotopic Mass

394.45385 Da

IUPAC Name

(4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-hexamethyldocosane

Traditional Name

(4S,6R,8R,10S,16R,18S)-4,6,8,10,16,18-hexamethyldocosane

CAS Registry Number

Not Available

SMILES

CCCC[C@H](C)C[C@H](C)CCCCC[C@H](C)C[C@@H](C)C[C@H](C)C[C@@H](C)CCC

InChI Identifier

InChI=1S/C28H58/c1-9-11-16-24(4)19-25(5)17-13-12-14-18-26(6)21-28(8)22-27(7)20-23(3)15-10-2/h23-28H,9-22H2,1-8H3/t23-,24-,25+,26-,27+,28+/m0/s1

InChI Key

STQCZSKIOVDDDU-IHUOSMAKSA-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
Antitrogus parvulus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Not Available

Direct Parent

Saturated hydrocarbons

Alternative Parents

Not Available

Substituents

Saturated hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	11.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	130.32 m³·mol⁻¹	ChemAxon
Polarizability	55.48 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9764056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11589292

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhu G, Liang B, Negishi E: Efficient and selective synthesis of (S,R,R,S,R,S)-4,6,8,10,16,18-hexamethyl-docosane via Zr-catalyzed asymmetric carboalumination of alkenes (ZACA reaction). Org Lett. 2008 Mar 20;10(6):1099-101. doi: 10.1021/ol703056u. Epub 2008 Feb 15. [PubMed:18275210 ]
LOTUS database [Link]

Showing NP-Card for (4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane (NP0223752)

MOL for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

3D MOL for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

3D SDF for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

3D-SDF for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

PDB for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

3D PDB for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

SMILES for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

INCHI for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

Structure for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)

3D Structure for NP0223752 ((4s,6r,8r,10s,16r,18s)-4,6,8,10,16,18-hexamethyldocosane)