NP-MRD: Showing NP-Card for 2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate (NP0246136)

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Record Information

Version

2.0

Created at

2022-09-07 07:29:16 UTC

Updated at

2022-09-07 07:29:17 UTC

NP-MRD ID

NP0246136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate

Description

2-(Acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl benzoate belongs to the class of organic compounds known as hetisine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hetisine skeleton, which is a heptacyclic compound with an additional N-C-6 bond as compared with the hetidine-type, and thus, is one of most complex entries in the atisane-class. 2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate is found in Aconitum sanyoense. 2-(Acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl benzoate is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251505142D          

 35 42  0  0  0  0            999 V2000
    2.6410    4.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    3.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    3.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    2.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491    2.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    3.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    5.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    5.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    4.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    3.9480    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
 10 11  1  0  0  0  0
 11 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
 15 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 22  1  0  0  0  0
 12 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END


  Mrv1533004251505142D          

 35 42  0  0  0  0            999 V2000
    2.6410    4.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    3.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    3.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    2.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491    2.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    3.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    5.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    5.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    4.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    3.9480    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
 10 11  1  0  0  0  0
 11 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
 15 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 22  1  0  0  0  0
 12 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(CC2(C)CN3C4CC56C7CC(CC5C1(C37)C24)C(=C)C6O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33NO5/c1-14-17-9-18-23-29-21(10-17)28(18,24(14)32)11-19-22(29)27(3,13-30(19)23)12-20(25(29)34-15(2)31)35-26(33)16-7-5-4-6-8-16/h4-8,17-25,32H,1,9-13H2,2-3H3

> <INCHI_KEY>
GHPZLWCPFKQCPQ-UHFFFAOYSA-N

> <FORMULA>
C29H33NO5

> <MOLECULAR_WEIGHT>
475.585

> <EXACT_MASS>
475.235873167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.1481341702696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.5541770530000014

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.13002948038389

> <JCHEM_PKA_STRONGEST_BASIC>
9.307259932361484

> <JCHEM_POLAR_SURFACE_AREA>
76.07

> <JCHEM_REFRACTIVITY>
127.0137

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       4.930   8.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.303   6.639   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.195   5.569   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.783   6.214   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.156   4.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.661   4.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.989   2.719   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.758   1.794   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.179   0.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.505   3.405   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.055   4.196   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.322   2.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.218   1.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.090   2.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.224   4.267   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.744   4.794   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.737   3.687   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.021   2.527   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.061   2.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.940   3.495   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.759   4.659   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.350   1.829   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.461   2.212   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.939   1.568   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.805   1.435   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.903  -0.102   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.798   5.292   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.467   6.796   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.999   7.262   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.604   7.835   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.273   9.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.410  10.378   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.878   9.912   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.209   8.408   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.072   7.370   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   20                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   22                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19   25                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19    5   21   22                                             
CONECT   21   20   11   15                                                  
CONECT   22   20    8   12                                                  
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   14   26                                                  
CONECT   26   25                                                            
CONECT   27    6   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-(Acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0,.0,.0,.0,.0,]nonadecan-3-yl benzoic acid	Generator
2-(Acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoic acid	Generator

Chemical Formula

C₂₉H₃₃NO₅

Average Mass

475.5850 Da

Monoisotopic Mass

475.23587 Da

IUPAC Name

2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate

Traditional Name

2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(CC2(C)CN3C4CC56C7CC(CC5C1(C37)C24)C(=C)C6O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H33NO5/c1-14-17-9-18-23-29-21(10-17)28(18,24(14)32)11-19-22(29)27(3,13-30(19)23)12-20(25(29)34-15(2)31)35-26(33)16-7-5-4-6-8-16/h4-8,17-25,32H,1,9-13H2,2-3H3

InChI Key

GHPZLWCPFKQCPQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum sanyoense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hetisine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hetisine skeleton, which is a heptacyclic compound with an additional N-C-6 bond as compared with the hetidine-type, and thus, is one of most complex entries in the atisane-class.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Hetisine-type diterpenoid alkaloids

Alternative Parents

Substituents

Hetisine-type diterpenoid alkaloid
Azaspirodecane
Benzoate ester
Quinolizidine
Benzoic acid or derivatives
Indole or derivatives
Alkaloid or derivatives
Indolizidine
Isoindoline
Isoindole or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Cyclic alcohol
Tertiary amine
Secondary alcohol
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
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	2.62	ALOGPS
logP	2.55	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.01 m³·mol⁻¹	ChemAxon
Polarizability	51.15 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate (NP0246136)

MOL for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D MOL for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D SDF for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D-SDF for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

PDB for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D PDB for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

SMILES for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

INCHI for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

Structure for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)

3D Structure for NP0246136 (2-(acetyloxy)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)