NP-MRD: Showing NP-Card for 13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate (NP0225638)

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Record Information

Version

2.0

Created at

2022-09-06 04:25:25 UTC

Updated at

2022-09-06 04:25:25 UTC

NP-MRD ID

NP0225638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate

Description

13,15-Dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-19-yl acetate 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. 13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate is found in Delphinium nuttallianum. 13,15-Dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-19-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161520252D          

 27 33  0  0  0  0            999 V2000
    4.3630   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358   -0.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -1.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -1.7017    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
  9 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
 12 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
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END


  Mrv1533004161520252D          

 27 33  0  0  0  0            999 V2000
    4.3630   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358   -0.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -1.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -1.7017    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
  9 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
 12 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
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0225638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2C34CCCC5(C)CN6C(C35)C(O)C22C(CC1C(=C)C2O)C46

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO4/c1-9-11-7-12-17-21-6-4-5-20(3)8-23(17)13(15(20)21)19(26)22(12,18(9)25)16(21)14(11)27-10(2)24/h11-19,25-26H,1,4-8H2,2-3H3

> <INCHI_KEY>
RINGSRWVMFQHRI-UHFFFAOYSA-N

> <FORMULA>
C22H29NO4

> <MOLECULAR_WEIGHT>
371.477

> <EXACT_MASS>
371.209658418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.03449391681887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.21478466433333238

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.421577496565511

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.724886154430806

> <JCHEM_PKA_STRONGEST_BASIC>
9.16981616260302

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
97.03769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate

> <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       8.144  -1.298   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.037  -2.714   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.621  -4.480   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.638  -1.465   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.295  -2.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.183  -1.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.541  -0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.924  -0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.136  -2.351   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.960  -1.762   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.397  -2.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.671  -3.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.243  -4.433   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.535  -5.579   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.141  -6.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.873  -5.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.847  -3.750   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.120  -3.323   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.476  -2.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.736  -0.373   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.058   1.294   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.171  -1.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.323  -3.289   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.119  -3.624   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.215  -5.036   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.473  -2.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.912  -3.176   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   18                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   23                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   18   23                                             
CONECT   18   17    5   19                                                  
CONECT   19   18    8   20   24                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   10   23                                                  
CONECT   23   22   12   17                                                  
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    6   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   66    0
END

View in JSmol

Synonyms

Value	Source
13,15-Dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0,.0,.0,.0,.0,]nonadecan-19-yl acetic acid	Generator
13,15-Dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₉NO₄

Average Mass

371.4770 Da

Monoisotopic Mass

371.20966 Da

IUPAC Name

13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate

Traditional Name

13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2C34CCCC5(C)CN6C(C35)C(O)C22C(CC1C(=C)C2O)C46

InChI Identifier

InChI=1S/C22H29NO4/c1-9-11-7-12-17-21-6-4-5-20(3)8-23(17)13(15(20)21)19(26)22(12,18(9)25)16(21)14(11)27-10(2)24/h11-19,25-26H,1,4-8H2,2-3H3

InChI Key

RINGSRWVMFQHRI-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 nuttallianum	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
Quinolizidine
Isoindole or derivatives
Isoindoline
Indolizidine
Alkaloid or derivatives
Indole or derivatives
Azepane
Piperidine
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Tertiary aliphatic amine
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid ester
Secondary alcohol
Tertiary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.94	ALOGPS
logP	0.21	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	40.03 Å³	ChemAxon
Number of Rings	7	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 13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate (NP0225638)

MOL for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

3D MOL for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

3D SDF for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

3D-SDF for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

PDB for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

3D PDB for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

SMILES for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

INCHI for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

Structure for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)

3D Structure for NP0225638 (13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-yl acetate)