NP-MRD: Showing NP-Card for (1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid (NP0149762)

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Record Information

Version

2.0

Created at

2022-09-02 05:41:54 UTC

Updated at

2022-09-02 05:41:55 UTC

NP-MRD ID

NP0149762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid

Description

Manzamenone J belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Manzamenone J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207412D          

 53 54  0  0  1  0            999 V2000
    0.4531   15.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   14.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   13.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   12.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   11.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   10.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   10.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    9.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    7.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    6.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    5.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    2.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    3.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    1.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0597    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -0.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1536    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    4.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    2.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    4.0077    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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 24 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 49 53  1  0  0  0  0
 17 53  1  0  0  0  0
M  END

     RDKit          3D

132133  0  0  0  0  0  0  0  0999 V2000
    1.7471   -3.2389   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -2.4450   -1.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -1.4564   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.4166   -1.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -1.5426    0.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0010   -0.8615    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.6322    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    1.3049    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.9688    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    1.7834    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    1.5252    2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    0.1244    2.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -0.2593    3.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -1.5530    3.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5130   -1.6076    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -1.2015    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -1.4206    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   -0.9493   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832   -1.1210   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973   -0.2985   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8597    1.1575   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173    1.9478   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237    1.7392   -2.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    1.2404    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    2.6815    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    3.3173    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    3.5252    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    4.9240    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    0.4801    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.8956    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -1.3681    1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -2.5281    2.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.0599    2.3997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2510   -0.2181    3.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -1.3349    3.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.8649    3.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    0.6936    4.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    0.6077    0.9632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6658    1.9192    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    2.5395   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4507    2.0317   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7758    1.5517   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236    0.1413   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4606   -0.6451   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0592   -2.0566   -1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5750   -2.0372   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0158   -1.4680   -3.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4608   -1.2808   -3.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4419   -2.3534   -3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7021   -3.1514   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1526   -2.3798   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4405   -1.6120   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8017   -0.8787    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2947   -0.1031    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7548    1.5396    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6894   -2.3644    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -1.9801    4.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427   -0.8854    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0270   -2.6404    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   -1.6918    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1252   -0.0689    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2035   -0.8192    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6120   -2.4929    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1235    2.6042    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    1.8600    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    2.3685   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    3.6059   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    2.3429   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.7856   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    1.5387    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    3.1512    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614    2.0668   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5709    1.9900    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022207412D          

 53 54  0  0  1  0            999 V2000
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 17 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC[C@@H]1[C@@H](C(=O)OC)C(=O)C2=C1C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)CC2C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C46H79NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38(44(47)49)41-40(39(36)45(50)52-3)37(42(43(41)48)46(51)53-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,42H,5-35H2,1-4H3,(H2,47,49)/t37-,38?,42+/m0/s1

> <INCHI_KEY>
CTSSKNRGQBQKJF-LAHQGCOMSA-N

> <FORMULA>
C46H79NO6

> <MOLECULAR_WEIGHT>
742.139

> <EXACT_MASS>
741.590739268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.16315650044346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-2,3,4,5-tetrahydro-1H-indene-4-carboximidic acid

> <ALOGPS_LOGP>
9.62

> <JCHEM_LOGP>
11.896628788235088

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.37436752616274

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1734665202553414

> <JCHEM_PKA_STRONGEST_BASIC>
12.769651199952685

> <JCHEM_POLAR_SURFACE_AREA>
113.75000000000001

> <JCHEM_REFRACTIVITY>
229.5836

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid

> <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       0.846  28.033   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.322  26.569   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.291  25.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.767  23.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.263  22.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.212  21.351   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.818  20.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.342  18.742   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.373  17.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.897  16.133   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.927  14.988   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.451  13.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.482  12.379   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.006  10.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.036   9.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.560   8.305   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.591   7.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.115   5.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.609   5.376   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.133   3.911   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.578   6.521   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.928   6.200   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.145   4.552   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.652   4.872   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.422   3.538   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.953   3.377   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.391   2.394   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.712   0.888   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.176   0.412   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.567  -0.143   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.887  -1.649   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.984   3.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.651   2.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.317   3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.017   2.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.350   3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.684   2.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.018   3.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.351   2.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.685   3.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.019   2.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.352   3.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.686   2.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.020   3.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.353   2.250   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.687   3.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.021   2.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.354   3.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.128   6.337   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.634   6.657   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -8.110   8.121   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      -8.664   5.512   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.097   7.481   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   53                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24   32                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   24   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49   17                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₇₉NO₆

Average Mass

742.1390 Da

Monoisotopic Mass

741.59074 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC[C@@H]1[C@@H](C(=O)OC)C(=O)C2=C1C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)CC2C(O)=N

InChI Identifier

InChI=1S/C46H79NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38(44(47)49)41-40(39(36)45(50)52-3)37(42(43(41)48)46(51)53-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,42H,5-35H2,1-4H3,(H2,47,49)/t37-,38?,42+/m0/s1

InChI Key

CTSSKNRGQBQKJF-LAHQGCOMSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Primary carboxylic acid amide
Ketone
Carboxylic acid ester
Carboxamide group
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

8208518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid (NP0149762)

MOL for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

3D MOL for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

3D SDF for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

3D-SDF for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

PDB for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

3D PDB for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

SMILES for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

INCHI for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

Structure for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)

3D Structure for NP0149762 ((1r,2r)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-1,2,4,5-tetrahydroindene-4-carboximidic acid)