NP-MRD: Showing NP-Card for (2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0210458)

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Record Information

Version

2.0

Created at

2022-09-05 08:16:55 UTC

Updated at

2022-09-05 08:16:55 UTC

NP-MRD ID

NP0210458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

(2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate is found in Aconitum balfourii, Aconitum geniculatum, Aconitum hemsleyanum, Aconitum karakolicum, Aconitum transsectum, Aconitum vilmorinianum and Delphinium omeiense.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210162D          

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M  END

     RDKit          2D

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M  END


  Mrv1652309052210162D          

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   -1.1230   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -1.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -2.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1801    0.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    1.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2049   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -4.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -5.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -5.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -4.3147    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 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
 19 20  1  0  0  0  0
 21 18  1  6  0  0  0
 15 21  1  0  0  0  0
  5 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 15 34  1  0  0  0  0
 35 34  1  6  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)[C@@H]3C(OC)C4C1C3([C@H]1C[C@@]3(O)C(OC(=O)C5=CC=CC=C5)[C@H]1[C@@]4(CC3OC)OC(C)=O)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21?,22?,23?,24-,25?,26?,27-,28?,29?,31-,32-,33+,34?/m0/s1

> <INCHI_KEY>
PHDZNMWTZQPAEW-TZVOYHCYSA-N

> <FORMULA>
C34H47NO10

> <MOLECULAR_WEIGHT>
629.747

> <EXACT_MASS>
629.319996717

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.82437224746833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5S,8R,13R,17R)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_LOGP>
0.14707429399999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.504677074617657

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853312441962245

> <JCHEM_PKA_STRONGEST_BASIC>
10.054929722857114

> <JCHEM_POLAR_SURFACE_AREA>
133.22000000000003

> <JCHEM_REFRACTIVITY>
160.70759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5S,8R,13R,17R)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <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      -0.611   3.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.998   1.554   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.096  -3.635   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.675  -3.384   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.645  -4.581   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.893  -5.933   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.531  -5.568   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.255  -7.053   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.975   0.378   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.663   0.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.070   1.344   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.948   2.653   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.270   4.036   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.485   2.549   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.421  -0.526   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.272   0.880   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.849  -3.195   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.395  -4.937   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.683  -5.985   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.122  -5.437   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.439  -7.506   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.633  -8.478   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.389  -9.998   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.950 -10.547   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.755  -9.575   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.000  -8.054   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   21   34                                             
CONECT   16   15    3   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   15    5                                                  
CONECT   22   17   23   27   35                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33   36                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   15   35                                                  
CONECT   35   34   22   36                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₇NO₁₀

Average Mass

629.7470 Da

Monoisotopic Mass

629.32000 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)[C@@H]3C(OC)C4C1C3([C@H]1C[C@@]3(O)C(OC(=O)C5=CC=CC=C5)[C@H]1[C@@]4(CC3OC)OC(C)=O)C(CC2O)OC

InChI Identifier

InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21?,22?,23?,24-,25?,26?,27-,28?,29?,31-,32-,33+,34?/m0/s1

InChI Key

PHDZNMWTZQPAEW-TZVOYHCYSA-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 balfourii	LOTUS Database	35616633
Aconitum geniculatum	LOTUS Database	35616633
Aconitum hemsleyanum	LOTUS Database	35616633
Aconitum karakolicum	LOTUS Database	35616633
Aconitum transsectum	LOTUS Database	35616633
Aconitum vilmorinianum	LOTUS Database	35616633
Delphinium omeiense	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 (2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0210458)

MOL for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0210458 ((2s,3s,5s,8r,13r,17r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)