NP-MRD: Showing NP-Card for (3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 (NP0160043)

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Record Information

Version

2.0

Created at

2022-09-02 17:54:19 UTC

Updated at

2022-09-02 17:54:19 UTC

NP-MRD ID

NP0160043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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

(3S,6E,10R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-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. Based on a literature review very few articles have been published on (3S,6E,10R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-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

MOL SDF PDB SMILES InChI


  Mrv1652309022219542D          

 71 70  0  0  1  0            999 V2000
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M  END


  Mrv1652309022219542D          

 71 70  0  0  1  0            999 V2000
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  1  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  1  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  1  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)[C@H](O)CC\C(C)=C\CC[C@](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/b49-27+/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1

> <INCHI_KEY>
CUPLZMVFUZLYGI-YVYWSTKWSA-N

> <FORMULA>
C60H116O11

> <MOLECULAR_WEIGHT>
1013.577

> <EXACT_MASS>
1012.851764555

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
126.38540096564009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6E,10R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-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>
297.77599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,10R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-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                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      53.130  22.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.360  24.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.820  24.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.820  25.546   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      50.820  22.466   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      49.280  24.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.510  25.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.970  25.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.970  28.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.660  26.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.350  25.340   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      41.580  26.674   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.246  24.776   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      42.914  23.236   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.960  22.879   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.960  19.799   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      35.420  21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.110  20.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      33.674  17.902   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.720  17.544   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      27.720  14.464   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      26.180  16.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.870  14.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.434  12.567   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.480  12.209   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.480   9.129   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.940  10.669   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.630   9.336   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.194   7.232   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.240   6.875   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.700   5.335   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.954   1.897   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
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

(3S,6E,10R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-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

(3S,6E,10R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-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)=CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)[C@H](O)CC\C(C)=C\CC[C@](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/b49-27+/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1

InChI Key

CUPLZMVFUZLYGI-YVYWSTKWSA-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	126.39 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

163042813

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 (NP0160043)

MOL for NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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 NP0160043 ((3s,6e,10r,11r,15r,19r,23r,27r,31s,35s,39s,43s)-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)