NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate (NP0255502)

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Record Information

Version

2.0

Created at

2022-09-07 20:01:33 UTC

Updated at

2022-09-07 20:01:34 UTC

NP-MRD ID

NP0255502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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

Vakognavine[neutral] 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. (1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 Aconitum ferox. Based on a literature review very few articles have been published on Vakognavine[neutral].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222012D          

 45 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072222012D          

 45 51  0  0  1  0            999 V2000
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    1.1843    0.3109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5182   -0.3697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4369   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -2.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.0952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1242   -0.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9049   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    0.5332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1307   -0.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1233   -1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -2.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4113   -1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -3.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.0472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0412    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    0.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 12  1  1  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 18  1  1  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 43 44  2  0  0  0  0
 41 45  1  0  0  0  0
 45 10  1  6  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@H]2C[C@@]34[C@H]5[C@@H]1[C@@]1([C@H]2[C@@](C)(C[C@H](OC(=O)C2=CC=CC=C2)[C@H]1OC(C)=O)C=O)[C@@H]3[C@H](OC(C)=O)[C@H](C5=O)C(=C)[C@H]4OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3/t20-,21-,22-,23+,25+,26+,27+,28+,29+,30+,32-,33+,34+/m0/s1

> <INCHI_KEY>
COSBAEJVJIUFND-PEPWSDHPSA-N

> <FORMULA>
C34H37NO10

> <MOLECULAR_WEIGHT>
619.667

> <EXACT_MASS>
619.241746395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.14321263434803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,7R,8S,9S,11R,12S,14R,16R,18S)-4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

> <JCHEM_LOGP>
1.4895113400000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.558273767285186

> <JCHEM_PKA_STRONGEST_BASIC>
9.087425088122366

> <JCHEM_POLAR_SURFACE_AREA>
142.58

> <JCHEM_REFRACTIVITY>
154.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,7R,8S,9S,11R,12S,14R,16R,18S)-4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.151  -0.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.560  -0.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.729   0.496   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.500   2.075   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.641   3.183   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.066   2.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.677   2.458   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.232   3.930   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.971   5.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.892   2.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.600   1.373   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.211   0.580   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.967  -0.690   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.815  -2.378   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.362  -3.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.435  -5.081   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.131  -4.353   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.618  -0.178   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.099  -0.636   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.689  -2.316   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.058  -3.968   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.527  -4.429   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.234  -5.498   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.810   0.995   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.844  -0.290   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.830  -1.986   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.876  -3.632   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.230  -4.365   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.564  -4.438   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.380  -0.698   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.234  -2.121   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.723  -2.645   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.892  -1.643   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.006  -4.159   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.459  -4.671   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.742  -6.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.573  -7.187   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.120  -6.675   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.837  -5.161   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.394   0.506   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.797   1.955   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.544   3.615   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.376   2.582   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.121   4.015   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.239   1.778   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11    6   13   18                                             
CONECT   13   12    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   24                                                  
CONECT   19   18    3   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18    7   25   45                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   41                                                       
CONECT   41   40   42   43   45                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   41   10   24                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₇NO₁₀

Average Mass

619.6670 Da

Monoisotopic Mass

619.24175 Da

IUPAC Name

(1S,2R,3R,4S,5S,7R,8S,9S,11R,12S,14R,16R,18S)-4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

Traditional Name

(1S,2R,3R,4S,5S,7R,8S,9S,11R,12S,14R,16R,18S)-4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

CAS Registry Number

Not Available

SMILES

CN1[C@H]2C[C@@]34[C@H]5[C@@H]1[C@@]1([C@H]2[C@@](C)(C[C@H](OC(=O)C2=CC=CC=C2)[C@H]1OC(C)=O)C=O)[C@@H]3[C@H](OC(C)=O)[C@H](C5=O)C(=C)[C@H]4OC(C)=O

InChI Identifier

InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3/t20-,21-,22-,23+,25+,26+,27+,28+,29+,30+,32-,33+,34+/m0/s1

InChI Key

COSBAEJVJIUFND-PEPWSDHPSA-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
Aconitum ferox	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
Tetracarboxylic acid or derivatives
Azaphilone
Azaspirodecane
Benzoate ester
Benzoic acid or derivatives
Isoindoline
Isoindole or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Benzenoid
Monocyclic benzene moiety
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Ketone
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Aldehyde
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
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	1.49	ChemAxon
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	142.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.65 m³·mol⁻¹	ChemAxon
Polarizability	62.14 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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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METLIN ID

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PubChem Compound

101324763

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate (NP0255502)

MOL for NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-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 NP0255502 ((1s,2r,3r,4s,5s,7r,8s,9s,11r,12s,14r,16r,18s)-4,16,18-tris(acetyloxy)-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-5-yl benzoate)