NP-MRD: Showing NP-Card for (2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide (NP0216025)

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Record Information

Version

2.0

Created at

2022-09-05 15:50:08 UTC

Updated at

2022-09-05 15:50:08 UTC

NP-MRD ID

NP0216025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide

Description

(2S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-6-yl]-2-hydroxy-N,3-dimethylbutanamide belongs to the class of organic compounds known as buxus alkaloids. These are alkaloids with a triterpenoid-steroid pregnane type structure with C-4 methyl groups, a 9beta,10beta-cycloartenol system, and a degraded C-20 side chain. Structurally, they are derivatives of either a 9beta,10beta-cyclo-4,4,14alpha-trimethyl-5alpha-pregnane or a 9(10->19)abeo 4,4,14alpha-trimethyl-5alpha-pregnane system. (2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide is found in Buxus papillosa. Based on a literature review very few articles have been published on (2S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-6-yl]-2-hydroxy-N,3-dimethylbutanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217502D          

 37 40  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052217502D          

 37 40  0  0  1  0            999 V2000
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   -0.9413   -0.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.5388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4876   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -0.4609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5360    0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -0.6843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4506   -0.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2171   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.1472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1674   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -1.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3773   -1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144   -1.9441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6091   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -3.3716    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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 15  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 13  1  1  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](O)C(=O)N(C)[C@H]1CCC2=CC3=CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO)[C@@H](C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H54N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h14,18,20-21,24-28,35-36H,10-13,15-17,19H2,1-9H3/t21-,24-,25-,26-,27+,28+,30+,31-,32+/m1/s1

> <INCHI_KEY>
WQUVNLRFMHVSNA-WHIBQGNGSA-N

> <FORMULA>
C32H54N2O3

> <MOLECULAR_WEIGHT>
514.795

> <EXACT_MASS>
514.413443607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
62.95318352592497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-yl]-2-hydroxy-N,3-dimethylbutanamide

> <JCHEM_LOGP>
4.158448178333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.054967215415608

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.944663871198077

> <JCHEM_PKA_STRONGEST_BASIC>
10.29842826464516

> <JCHEM_POLAR_SURFACE_AREA>
64.01

> <JCHEM_REFRACTIVITY>
153.79670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-yl]-2-hydroxy-N,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.735  -3.709   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.409  -2.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.424  -1.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.067  -3.683   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.052  -5.223   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.742  -2.899   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.757  -1.359   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.400  -3.656   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.385  -5.196   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.926  -2.872   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.910  -1.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.236  -0.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.577  -1.306   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.772  -0.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.276  -0.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.131   0.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.668   0.520   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.350  -0.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.334   0.324   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.832  -1.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.041  -0.323   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.472  -0.893   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.819   1.201   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.388   1.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.028   2.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.894  -2.816   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.450  -3.350   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.495  -2.141   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.779  -3.505   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.959  -2.042   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.304  -3.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.806  -3.794   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.593  -2.846   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.267  -3.629   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.004  -4.981   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.558  -4.996   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.387  -6.294   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   18   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   15   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   13   34                                                  
CONECT   34   33   10   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄N₂O₃

Average Mass

514.7950 Da

Monoisotopic Mass

514.41344 Da

IUPAC Name

(2S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-yl]-2-hydroxy-N,3-dimethylbutanamide

Traditional Name

(2S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-yl]-2-hydroxy-N,3-dimethylbutanamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](O)C(=O)N(C)[C@H]1CCC2=CC3=CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO)[C@@H](C)N(C)C

InChI Identifier

InChI=1S/C32H54N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h14,18,20-21,24-28,35-36H,10-13,15-17,19H2,1-9H3/t21-,24-,25-,26-,27+,28+,30+,31-,32+/m1/s1

InChI Key

WQUVNLRFMHVSNA-WHIBQGNGSA-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
Buxus papillosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as buxus alkaloids. These are alkaloids with a triterpenoid-steroid pregnane type structure with C-4 methyl groups, a 9beta,10beta-cycloartenol system, and a degraded C-20 side chain. Structurally, they are derivatives of either a 9beta,10beta-cyclo-4,4,14alpha-trimethyl-5alpha-pregnane or a 9(10->19)abeo 4,4,14alpha-trimethyl-5alpha-pregnane system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Buxus alkaloids

Alternative Parents

Substituents

Abeo-9(10->19)-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Diterpenoid
Abeoabietane diterpenoid
N-acyl-amine
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.16	ChemAxon
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.01 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.8 m³·mol⁻¹	ChemAxon
Polarizability	62.95 Å³	ChemAxon
Number of Rings	4	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

163021152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide (NP0216025)

MOL for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

3D MOL for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

3D SDF for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

3D-SDF for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

PDB for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

3D PDB for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

SMILES for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

INCHI for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

Structure for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)

3D Structure for NP0216025 ((2s)-n-[(6s,7s,8r,11r,12s,15s,16r)-15-[(1r)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]-2-hydroxy-n,3-dimethylbutanamide)