NP-MRD: Showing NP-Card for 3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol (NP0195757)

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Record Information

Version

2.0

Created at

2022-09-04 13:40:48 UTC

Updated at

2022-09-04 13:40:48 UTC

NP-MRD ID

NP0195757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol

Description

3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. 3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241517252D          

 71 70  0  0  0  0            999 V2000
   26.4000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241517252D          

 71 70  0  0  0  0            999 V2000
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  4  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  2  0  0  0  0
 61 70  1  0  0  0  0
  2 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CCC(C)=CCCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3

> <INCHI_KEY>
CUPLZMVFUZLYGI-UHFFFAOYSA-N

> <FORMULA>
C60H116O11

> <MOLECULAR_WEIGHT>
1013.577

> <EXACT_MASS>
1012.851764555

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
125.61133247144807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
9.281498332666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14294661341231

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.732037358180474

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13131280721350802

> <JCHEM_POLAR_SURFACE_AREA>
222.52999999999997

> <JCHEM_REFRACTIVITY>
297.7759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      49.280  24.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.740  24.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.970  25.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      45.430  25.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.660  24.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.120  24.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.120  25.546   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      43.120  22.466   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.166  22.109   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      39.834  20.569   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      37.730  20.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.420  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.880  20.212   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.880  17.132   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.926  16.774   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      30.594  15.234   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      28.490  14.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.180  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.640  14.877   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.640  11.797   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.686  11.439   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.354   9.899   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.250   9.336   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.940   8.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.400   9.542   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.400   6.462   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.446   6.105   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.114   4.565   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.010   4.001   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.160   4.207   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.160   1.127   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      46.970  22.673   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   71                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   70                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   69                                                       
CONECT   69   68                                                            
CONECT   70   61                                                            
CONECT   71    2                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₁₁₆O₁₁

Average Mass

1013.5770 Da

Monoisotopic Mass

1012.85176 Da

IUPAC Name

3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol

Traditional Name

3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CCC(C)=CCCC(C)(O)C=C

InChI Identifier

InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3

InChI Key

CUPLZMVFUZLYGI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyterpenoids

Direct Parent

Polyterpenoids

Alternative Parents

Substituents

Polyterpenoid
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	4.67	ALOGPS
logP	9.28	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	222.53 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	297.78 m³·mol⁻¹	ChemAxon
Polarizability	125.61 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol (NP0195757)

MOL for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

3D MOL for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

3D SDF for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

3D-SDF for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

PDB for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

3D PDB for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

SMILES for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

INCHI for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

Structure for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)

3D Structure for NP0195757 (3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol)