NP-MRD: Showing NP-Card for (11r)-11-methylheptacosane (NP0301570)

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Record Information

Version

2.0

Created at

2022-09-10 14:37:40 UTC

Updated at

2022-09-10 14:37:40 UTC

NP-MRD ID

NP0301570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11r)-11-methylheptacosane

Description

(R)-11-methylheptacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. (11r)-11-methylheptacosane is found in Blatta orientalis. Based on a literature review very few articles have been published on (r)-11-methylheptacosane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216372D          

 28 27  0  0  1  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 86 85  0  0  0  0  0  0  0  0999 V2000
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  -10.9469    1.0352   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9120    0.2280    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2052    1.1762    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1584    0.5618    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337   -0.0854    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835   -0.6489    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -1.4532    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -0.9419    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.6586   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.1728   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5949    0.0034    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    1.1499   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    0.6945   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -0.1391   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1206    0.6612   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289   -0.2674    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0799    0.4467    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    1.6833    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5533    1.3184   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6138    0.3616    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9665    1.5801   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9089    1.1887    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7728    2.7749    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4437    1.8405   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4763    0.3946   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4647   -0.5551    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2548   -0.2385   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7886    2.0331    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9709    1.6181    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5258   -0.2356    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6578    1.3206    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    0.7874    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3958   -0.8278    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523   -1.1776    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    0.2496    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -1.7566    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511   -2.4788    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -1.6150    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.0518    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -1.6345   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    0.0994   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    0.8148   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    0.2216   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.9342   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.5110   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -2.1267   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -2.4781   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.2415    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -0.0448    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    0.8220   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    1.0744    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.9701   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    0.5980   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -1.2064   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -2.7023   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -2.8905   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.9840    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.6271    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.3897    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.7796    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.8066   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9450   -1.0822   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4975    1.5684   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7772   -1.1986    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -0.5993   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8661   -0.2313    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    2.4235    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3104    2.1828    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9139    0.8893   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0450    2.2514   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -0.6817   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    0.4918    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606    0.6162   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 28 86  1  0
M  END


  Mrv1652309102216372D          

 28 27  0  0  1  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H58/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-28(3)26-24-22-20-13-11-9-7-5-2/h28H,4-27H2,1-3H3/t28-/m1/s1

> <INCHI_KEY>
NBBBXASYEKYDOB-MUUNZHRXSA-N

> <FORMULA>
C28H58

> <MOLECULAR_WEIGHT>
394.772

> <EXACT_MASS>
394.453851868

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.41977630827974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R)-11-methylheptacosane

> <JCHEM_LOGP>
12.754098954

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
130.5778

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11R)-11-methylheptacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.725  18.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      61.062  16.774   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                                                       
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   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   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                                                            
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

(11R)-11-methylheptacosane

Traditional Name

(11R)-11-methylheptacosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC

InChI Identifier

InChI=1S/C28H58/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-28(3)26-24-22-20-13-11-9-7-5-2/h28H,4-27H2,1-3H3/t28-/m1/s1

InChI Key

NBBBXASYEKYDOB-MUUNZHRXSA-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
Blatta orientalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
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	12.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	130.58 m³·mol⁻¹	ChemAxon
Polarizability	58.42 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

123688688

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (11r)-11-methylheptacosane (NP0301570)

MOL for NP0301570 ((11r)-11-methylheptacosane)

3D MOL for NP0301570 ((11r)-11-methylheptacosane)

3D SDF for NP0301570 ((11r)-11-methylheptacosane)

3D-SDF for NP0301570 ((11r)-11-methylheptacosane)

PDB for NP0301570 ((11r)-11-methylheptacosane)

3D PDB for NP0301570 ((11r)-11-methylheptacosane)

SMILES for NP0301570 ((11r)-11-methylheptacosane)

INCHI for NP0301570 ((11r)-11-methylheptacosane)

Structure for NP0301570 ((11r)-11-methylheptacosane)

3D Structure for NP0301570 ((11r)-11-methylheptacosane)