NP-MRD: Showing NP-Card for 4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate (NP0252934)

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Record Information

Version

2.0

Created at

2022-09-07 16:37:55 UTC

Updated at

2022-09-07 16:37:56 UTC

NP-MRD ID

NP0252934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate

Description

4-[(Acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]Nonadec-13-en-2-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate is found in Taxus sumatrana. 4-[(Acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]Nonadec-13-en-2-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522242D          

 43 48  0  0  0  0            999 V2000
    5.7647    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    0.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6376   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -1.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3730    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0335    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161522242D          

 43 48  0  0  0  0            999 V2000
    5.7647    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8171   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -1.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    3.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    3.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    4.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    5.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    5.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -1.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12OC(C)(C)OC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C23CC(O)C(C)=C2C1(O)C(=O)OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O11/c1-16-19(34)14-30-22(16)32(38,26(37)42-27(30,3)4)29(7)20(35)13-21-31(15-39-17(2)33,43-28(5,6)41-21)23(29)24(30)40-25(36)18-11-9-8-10-12-18/h8-12,19-21,23-24,34-35,38H,13-15H2,1-7H3

> <INCHI_KEY>
NVQDAKYYFJQNGU-UHFFFAOYSA-N

> <FORMULA>
C32H40O11

> <MOLECULAR_WEIGHT>
600.661

> <EXACT_MASS>
600.257062108

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.66531270400433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.1368747989999992

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.272914582016085

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.3916290332533

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9950061417819676

> <JCHEM_POLAR_SURFACE_AREA>
158.05

> <JCHEM_REFRACTIVITY>
149.6271

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      10.761   6.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.561   5.486   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.774   4.513   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.109   4.638   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.834   3.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.513   1.428   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.418   2.673   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.883   2.197   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.397   3.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.434   1.481   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.882   0.657   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.417   0.182   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.790  -1.225   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.259  -1.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.615  -3.001   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.354  -0.139   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.867  -1.786   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.892   1.069   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.430   2.706   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.202   4.915   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.965   6.670   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.513   7.416   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.515   7.443   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.964   8.882   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.935  10.077   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.456   9.835   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.006   8.396   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.035   7.201   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.023   3.333   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.350   4.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.503   3.094   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.529   2.303   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.890   1.682   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.357   1.829   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.916  -0.690   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.934  -2.012   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.509  -0.063   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.088  -0.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.958   1.375   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.585   2.781   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.063   3.064   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.881   4.292   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.324   0.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12   18                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   35                                             
CONECT   17   16                                                            
CONECT   18   16    6   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   30   34   40                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   43                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   16   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   29   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   33                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
4-[(Acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0,.0,.0,]nonadec-13-en-2-yl benzoic acid	Generator
4-[(Acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₁

Average Mass

600.6610 Da

Monoisotopic Mass

600.25706 Da

IUPAC Name

4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate

Traditional Name

4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12OC(C)(C)OC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C23CC(O)C(C)=C2C1(O)C(=O)OC3(C)C

InChI Identifier

InChI=1S/C32H40O11/c1-16-19(34)14-30-22(16)32(38,26(37)42-27(30,3)4)29(7)20(35)13-21-31(15-39-17(2)33,43-28(5,6)41-21)23(29)24(30)40-25(36)18-11-9-8-10-12-18/h8-12,19-21,23-24,34-35,38H,13-15H2,1-7H3

InChI Key

NVQDAKYYFJQNGU-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
Taxus sumatrana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Ketal
Delta valerolactone
Delta_valerolactone
Oxane
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
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	1.91	ALOGPS
logP	1.14	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	149.63 m³·mol⁻¹	ChemAxon
Polarizability	60.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

73323570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate (NP0252934)

MOL for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

3D MOL for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

3D SDF for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

3D-SDF for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

PDB for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

3D PDB for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

SMILES for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

INCHI for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

Structure for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)

3D Structure for NP0252934 (4-[(acetyloxy)methyl]-10,12,15-trihydroxy-6,6,11,14,17,17-hexamethyl-19-oxo-5,7,18-trioxapentacyclo[10.4.3.0¹,¹³.0³,¹¹.0⁴,⁸]nonadec-13-en-2-yl benzoate)