NP-MRD: Showing NP-Card for 11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate (NP0185850)

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Record Information

Version

2.0

Created at

2022-09-04 01:26:22 UTC

Updated at

2022-09-04 01:26:22 UTC

NP-MRD ID

NP0185850

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate

Description

11,16-Bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecan-5-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. 11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate is found in Ekebergia capensis. 11,16-Bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecan-5-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514082D          

 57 62  0  0  0  0            999 V2000
    6.2622    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    0.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -2.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -1.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263   -2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -4.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -1.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -3.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    1.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    2.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.5844    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  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 38 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 29 52  1  0  0  0  0
 52 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  6 56  1  0  0  0  0
 27 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -3.5407   -1.9462   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -0.8360   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2514    0.1917   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3701   -0.4840   -2.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -0.8561   -0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0384   -0.2886    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -0.5250    0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7208   -1.6274    1.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1890   -2.8336    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -3.6577    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -4.8984    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -3.3187    2.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8437   -2.8118    1.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -0.5581    1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.6449    1.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0530    1.7782    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339    2.8165    3.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297    3.6414    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6225   -5.2683   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -0.0708    0.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9201   -0.1571    2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -0.9408    2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -0.9524    3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -1.3582    3.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -1.7565    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -1.7305    1.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159   -1.3392    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1623    0.0636   -3.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -1.4820   -2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.6875   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -1.7592   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -1.4721    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7315    0.4037    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496    3.0040    3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    4.5378    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590    1.4321    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    0.9635    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3312    1.8169    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121514082D          

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M  END
> <DATABASE_ID>
NP0185850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C(C)(C)C(OC(=O)C2=CC=CN=C2)C(OC(=O)C(C)C)C2OC34C(OC(C)=O)C(=O)OC(C5=COC=C5)C3(C)C(OC(C)=O)C(C4=C)C(=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO15/c1-19(2)35(47)54-28-32(56-36(48)23-12-11-14-42-17-23)38(6,7)25(16-26(45)50-10)39(8)29(46)27-20(3)41(57-33(28)39)34(53-22(5)44)37(49)55-30(24-13-15-51-18-24)40(41,9)31(27)52-21(4)43/h11-15,17-19,25,27-28,30-34H,3,16H2,1-2,4-10H3

> <INCHI_KEY>
SEDRYNPDRHLKOI-UHFFFAOYSA-N

> <FORMULA>
C41H47NO15

> <MOLECULAR_WEIGHT>
793.819

> <EXACT_MASS>
793.294569817

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.15115814826494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.978978939666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505380845093477

> <JCHEM_PKA_STRONGEST_BASIC>
3.239896705570503

> <JCHEM_POLAR_SURFACE_AREA>
210.12999999999997

> <JCHEM_REFRACTIVITY>
191.1657

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      11.689   0.494   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.162   0.297   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.228   1.522   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.822   2.943   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.701   1.326   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.107  -0.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.041  -1.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.085  -0.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.337  -2.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.447  -2.741   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.381  -3.965   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.908  -3.769   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.502  -2.348   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.842  -4.994   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.369  -4.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.303  -6.022   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.709  -7.443   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.181  -7.640   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.248  -6.415   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.919  -2.937   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.326  -4.358   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.259  -5.583   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.787  -5.386   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.665  -7.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.599  -8.228   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.138  -7.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.986  -1.712   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.424  -2.062   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.035  -1.152   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.484  -2.649   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.512  -3.796   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.032  -5.259   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.059  -6.407   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.525  -5.575   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.015  -3.019   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.455  -4.495   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.071  -1.885   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.637  -0.397   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.713   0.704   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.455   2.222   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.819   2.937   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.921   1.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.237   0.481   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.874   0.007   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.120   1.183   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.557   1.500   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.783   2.832   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.549   4.167   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.776   5.499   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.089   4.172   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.161   1.356   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.736   0.026   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.140  -0.607   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.765   1.100   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.634   2.371   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.580  -0.291   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.259   1.091   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   28   56                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   44   52                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   38   29   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   54                                                  
CONECT   52   51   29   53                                                  
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    6   27   57                                             
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
11,16-Bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0,.0,]heptadecan-5-yl pyridine-3-carboxylic acid	Generator
11,16-Bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₇NO₁₅

Average Mass

793.8190 Da

Monoisotopic Mass

793.29457 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C(C)(C)C(OC(=O)C2=CC=CN=C2)C(OC(=O)C(C)C)C2OC34C(OC(C)=O)C(=O)OC(C5=COC=C5)C3(C)C(OC(C)=O)C(C4=C)C(=O)C12C

InChI Identifier

InChI=1S/C41H47NO15/c1-19(2)35(47)54-28-32(56-36(48)23-12-11-14-42-17-23)38(6,7)25(16-26(45)50-10)39(8)29(46)27-20(3)41(57-33(28)39)34(53-22(5)44)37(49)55-30(24-13-15-51-18-24)40(41,9)31(27)52-21(4)43/h11-15,17-19,25,27-28,30-34H,3,16H2,1-2,4-10H3

InChI Key

SEDRYNPDRHLKOI-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

Species Name	Source	Reference
Ekebergia capensis	LOTUS Database	35616633

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
Delta valerolactone
Delta_valerolactone
Oxepane
Pyridine
Oxane
Methyl ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	3.34	ALOGPS
logP	3.98	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	210.13 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	191.17 m³·mol⁻¹	ChemAxon
Polarizability	79.15 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate (NP0185850)

MOL for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

3D MOL for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

3D SDF for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

3D-SDF for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

PDB for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

3D PDB for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

SMILES for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

INCHI for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

Structure for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)

3D Structure for NP0185850 (11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-4-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-5-yl pyridine-3-carboxylate)