NP-MRD: Showing NP-Card for (1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate (NP0316250)

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Record Information

Version

2.0

Created at

2022-09-11 15:19:09 UTC

Updated at

2022-09-11 15:19:10 UTC

NP-MRD ID

NP0316250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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

(1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217192D          

 39 46  0  0  1  0            999 V2000
   -1.0164   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    0.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0261    0.9358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8560    0.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.7083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7892    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3519   -1.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112217192D          

 39 46  0  0  1  0            999 V2000
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    1.1959   -0.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4653   -0.9198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4666   -1.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -1.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6244    0.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.1020    0.0000 C   0  0  0  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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27  6  1  6  0  0  0
 28 27  1  1  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  6  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 31 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@H](C[C@@]2(C)CN3[C@H]4C[C@@]56[C@@H]7C[C@@H](C[C@@]5(O)[C@@]1([C@H]37)[C@@H]24)C(=C)[C@H]6OC(C)=O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H35NO7/c1-15-19-10-20-24-31-23-21(12-29(20,30(31,36)11-19)25(15)37-16(2)33)32(24)14-28(23,4)13-22(26(31)38-17(3)34)39-27(35)18-8-6-5-7-9-18/h5-9,19-26,36H,1,10-14H2,2-4H3/t19-,20+,21?,22-,23?,24+,25+,26+,28-,29-,30-,31+/m0/s1

> <INCHI_KEY>
ZIGRABNSHCKEKX-FVEUKQHJSA-N

> <FORMULA>
C31H35NO7

> <MOLECULAR_WEIGHT>
533.621

> <EXACT_MASS>
533.241352471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.21340844287545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2,13-bis(acetyloxy)-18-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl benzoate

> <JCHEM_LOGP>
1.9919101583333338

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.764371935688132

> <JCHEM_PKA_STRONGEST_BASIC>
9.222594813833771

> <JCHEM_POLAR_SURFACE_AREA>
102.36999999999999

> <JCHEM_REFRACTIVITY>
137.53930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2,13-bis(acetyloxy)-18-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.897  -1.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.463  -0.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.071   0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.946   1.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.302   1.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.782   1.747   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.331   1.454   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.618   2.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.745   1.322   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.940   2.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.611  -0.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.636  -1.258   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.124  -2.719   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.633  -3.026   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.653  -1.873   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.121  -4.487   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.630  -4.795   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.118  -6.255   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.097  -7.408   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.588  -7.101   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.100  -5.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.081  -0.842   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.309  -2.175   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.076  -3.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.616  -3.512   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.304  -4.842   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.769   0.479   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.373   0.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.056  -0.377   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.767  -1.413   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.232  -0.826   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.869  -1.717   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.871  -3.257   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.461  -4.029   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.459  -5.569   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.796  -3.261   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.169   0.208   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.032   1.742   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.423   0.190   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   28                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   12   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22    6   28   37                                             
CONECT   28   27    9   29                                                  
CONECT   29   28    7   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    5   32   37                                             
CONECT   32   31    2   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   27   38   39                                             
CONECT   38   37                                                            
CONECT   39   37    3                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₅NO₇

Average Mass

533.6210 Da

Monoisotopic Mass

533.24135 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@H](C[C@@]2(C)CN3[C@H]4C[C@@]56[C@@H]7C[C@@H](C[C@@]5(O)[C@@]1([C@H]37)[C@@H]24)C(=C)[C@H]6OC(C)=O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H35NO7/c1-15-19-10-20-24-31-23-21(12-29(20,30(31,36)11-19)25(15)37-16(2)33)32(24)14-28(23,4)13-22(26(31)38-17(3)34)39-27(35)18-8-6-5-7-9-18/h5-9,19-26,36H,1,10-14H2,2-4H3/t19-,20+,21?,22-,23?,24+,25+,26+,28-,29-,30-,31+/m0/s1

InChI Key

ZIGRABNSHCKEKX-FVEUKQHJSA-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 sanyoense	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate (NP0316250)

MOL for NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-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 NP0316250 ((1r,2s,3s,5r,8r,9s,11s,13r,14s,16s,17r,18s)-2,13-bis(acetyloxy)-18-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate)