NP-MRD: Showing NP-Card for 4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate (NP0288124)

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Record Information

Version

2.0

Created at

2022-09-09 17:42:22 UTC

Updated at

2022-09-09 17:42:22 UTC

NP-MRD ID

NP0288124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

Description

4,17-Bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. 4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate is found in Delphinium barbeyi. 4,17-Bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508032D          

 42 48  0  0  0  0            999 V2000
    3.4920    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4685    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8356   -0.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2809   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241508032D          

 42 48  0  0  0  0            999 V2000
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    5.7993   -3.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -2.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418   -1.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815   -3.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4014   -4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842   -4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -1.3360    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
  9 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
  3 29  1  0  0  0  0
 17 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 17 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0288124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2C3C4(C1C1C(=O)C5C(O)C4C1(CC5=C)C2OC(C)=O)C(OC(C)=O)C(CC3(C)C=O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H35NO9/c1-14-11-31-20-22(37)19(14)23(38)25(31)32-24(21(33(5)26(20)32)28(31)41-16(3)36)30(4,13-34)12-18(27(32)40-15(2)35)42-29(39)17-9-7-6-8-10-17/h6-10,13,18-21,23-28,38H,1,11-12H2,2-5H3

> <INCHI_KEY>
REQUJTKBFQSUNF-UHFFFAOYSA-N

> <FORMULA>
C32H35NO9

> <MOLECULAR_WEIGHT>
577.63

> <EXACT_MASS>
577.231181711

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.88621368043988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2042933896666672

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.157078528326153

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.870933961296124

> <JCHEM_PKA_STRONGEST_BASIC>
8.088071520801712

> <JCHEM_POLAR_SURFACE_AREA>
136.51

> <JCHEM_REFRACTIVITY>
145.34429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.518   2.645   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.142   1.237   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.221   0.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.475   0.250   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.521   1.459   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.997   1.238   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.426  -0.192   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.044   2.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.016  -1.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.258  -1.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.337  -2.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.807  -2.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.533  -3.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.033  -4.016   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.518  -5.478   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.955  -2.765   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.228  -1.749   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.279  -2.992   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.512  -4.328   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.285  -5.660   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.825  -5.656   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.519  -6.995   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.835  -3.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.729  -1.962   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.022  -0.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.716   0.936   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.476  -0.066   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.764   1.447   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.412  -0.677   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.433  -4.684   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.960  -4.877   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.891  -3.650   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.558  -6.296   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.085  -6.489   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.683  -7.908   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.752  -9.135   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.224  -8.943   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.627  -7.523   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.105  -0.523   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.303  -0.357   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.010  -2.124   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.505  -2.494   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   16   40                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18   29   39                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   25    3   17                                                  
CONECT   30   23   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   17    2   40                                                  
CONECT   40   39    9   41                                                  
CONECT   41   40   13   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
4,17-Bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1,.0,.0,.0,]octadecan-5-yl benzoic acid	Generator
4,17-Bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoic acid	Generator

Chemical Formula

C₃₂H₃₅NO₉

Average Mass

577.6300 Da

Monoisotopic Mass

577.23118 Da

IUPAC Name

4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

Traditional Name

4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate

CAS Registry Number

Not Available

SMILES

CN1C2C3C4(C1C1C(=O)C5C(O)C4C1(CC5=C)C2OC(C)=O)C(OC(C)=O)C(CC3(C)C=O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H35NO9/c1-14-11-31-20-22(37)19(14)23(38)25(31)32-24(21(33(5)26(20)32)28(31)41-16(3)36)30(4,13-34)12-18(27(32)40-15(2)35)42-29(39)17-9-7-6-8-10-17/h6-10,13,18-21,23-28,38H,1,11-12H2,2-5H3

InChI Key

REQUJTKBFQSUNF-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
Delphinium barbeyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Azaphilone
Azaspirodecane
Benzoate ester
Benzoic acid or derivatives
Isoindoline
Isoindole or derivatives
Tricarboxylic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Benzenoid
Monocyclic benzene moiety
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Cyclic alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Ketone
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aldehyde
Amine
Organonitrogen 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	1.52	ALOGPS
logP	1.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	136.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.34 m³·mol⁻¹	ChemAxon
Polarizability	58.89 Å³	ChemAxon
Number of Rings	7	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

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 4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate (NP0288124)

MOL for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D MOL for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D SDF for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D-SDF for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

PDB for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D PDB for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

SMILES for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

INCHI for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

Structure for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)

3D Structure for NP0288124 (4,17-bis(acetyloxy)-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)