NP-MRD: Showing NP-Card for 4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate (NP0293042)

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Record Information

Version

2.0

Created at

2022-09-10 00:50:56 UTC

Updated at

2022-09-10 00:50:57 UTC

NP-MRD ID

NP0293042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate

Description

4,7,12-Tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]Octadecan-2-yl pyridine-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 4,7,12-Tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]Octadecan-2-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523492D          

 58 64  0  0  0  0            999 V2000
   -0.6229   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -4.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -3.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -3.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -5.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806   -6.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -5.7965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -2.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    2.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -3.9930    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  0  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  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
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 51 56  1  0  0  0  0
 22 57  1  0  0  0  0
  7 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -2.5377    5.0416    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    4.3241   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    4.9925   -1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    2.9344   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    2.3753   -2.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2599    1.7855   -2.6334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2645    2.0017   -4.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    0.3236   -2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    0.1609   -1.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3891    0.7512   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043    0.3974    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.1740    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -0.6670    0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.1372   -2.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2022    1.2683   -1.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0847    1.7985   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.0119    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    3.7333   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    3.4771    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    4.7088    2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    5.2014    3.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    4.4315    4.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    3.2441    3.8904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    2.7729    2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    0.0007   -1.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8375   -0.9862   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3954   -0.6324   -0.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6724   -0.0501   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6421   -1.5638   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0254    1.5328   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3877    1.0487   -4.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1418   -0.1413   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -0.2269   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    2.1799    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    1.1520    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.6309    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    0.8554   -3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    2.0366   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0293042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1C2CC(C)(OC(C)=O)C2C2C3(C)OCC2(C(OC(=O)C2=CC=CN=C2)C2C(OC(C)=O)C(C)CC2(OC(C)=O)C3OC(=O)C2=CC=CN=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N2O14/c1-20(2)35(49)54-31-27-16-39(7,57-23(5)46)28(27)32-40(8)38(56-37(51)26-12-10-14-44-18-26)42(58-24(6)47)15-21(3)30(53-22(4)45)29(42)34(41(32,19-52-40)33(31)48)55-36(50)25-11-9-13-43-17-25/h9-14,17-18,20-21,27-32,34,38H,15-16,19H2,1-8H3

> <INCHI_KEY>
SFRUFYGQPTWCSY-UHFFFAOYSA-N

> <FORMULA>
C42H48N2O14

> <MOLECULAR_WEIGHT>
804.846

> <EXACT_MASS>
804.310554234

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.76424227460657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.0538467846666655

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.355787855507415

> <JCHEM_PKA_STRONGEST_BASIC>
3.5407614286012365

> <JCHEM_POLAR_SURFACE_AREA>
209.87999999999994

> <JCHEM_REFRACTIVITY>
196.19769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.163  -9.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.633  -7.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.139  -7.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.599  -6.403   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.070  -4.937   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.906  -6.729   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.941  -5.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.470  -4.122   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.329  -3.087   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.364  -1.946   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.398  -0.806   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.223  -0.912   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.243  -1.383   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.569  -2.888   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.384  -0.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.505  -2.981   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.010  -3.307   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.352  -1.421   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.670  -0.040   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.337  -2.579   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.438  -4.116   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.481  -4.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.132  -5.030   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.658  -6.478   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.667  -7.656   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.151  -7.388   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.193  -9.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.202 -10.283   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.727 -11.730   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.244 -11.999   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.235 -10.820   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.709  -9.373   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.147  -3.872   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.640  -4.251   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.211  -5.681   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.735  -5.902   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.688  -4.692   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.306  -7.332   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.462  -2.948   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.998  -2.847   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.477  -1.764   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.046  -2.335   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.307  -0.817   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.752  -0.284   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.012   1.234   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.936  -1.269   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.888  -1.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.383   0.138   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.368   1.296   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.857   0.995   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.862   2.754   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.847   3.912   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.341   5.370   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.852   5.671   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       7.867   4.513   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       7.373   3.055   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.446  -5.914   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.441  -7.454   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   57                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10    8   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20   47                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   57                                             
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23   34   42                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   33   43   47                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   18   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   22    7   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
4,7,12-Tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0,.0,.0,]octadecan-2-yl pyridine-3-carboxylic acid	Generator
4,7,12-Tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₂H₄₈N₂O₁₄

Average Mass

804.8460 Da

Monoisotopic Mass

804.31055 Da

IUPAC Name

4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate

Traditional Name

4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1C2CC(C)(OC(C)=O)C2C2C3(C)OCC2(C(OC(=O)C2=CC=CN=C2)C2C(OC(C)=O)C(C)CC2(OC(C)=O)C3OC(=O)C2=CC=CN=C2)C1=O

InChI Identifier

InChI=1S/C42H48N2O14/c1-20(2)35(49)54-31-27-16-39(7,57-23(5)46)28(27)32-40(8)38(56-37(51)26-12-10-14-44-18-26)42(58-24(6)47)15-21(3)30(53-22(4)45)29(42)34(41(32,19-52-40)33(31)48)55-36(50)25-11-9-13-43-17-25/h9-14,17-18,20-21,27-32,34,38H,15-16,19H2,1-8H3

InChI Key

SFRUFYGQPTWCSY-UHFFFAOYSA-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alpha-acyloxy ketone
Pyridine
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.22	ALOGPS
logP	3.05	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	16.36	ChemAxon
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	209.88 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	196.2 m³·mol⁻¹	ChemAxon
Polarizability	81.76 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73109270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate (NP0293042)

MOL for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

3D MOL for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

3D SDF for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

3D-SDF for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

PDB for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

3D PDB for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

SMILES for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

INCHI for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

Structure for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)

3D Structure for NP0293042 (4,7,12-tris(acetyloxy)-5,9,12-trimethyl-15-[(2-methylpropanoyl)oxy]-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-2-yl pyridine-3-carboxylate)