NP-MRD: Showing NP-Card for (1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0164482)

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Record Information

Version

2.0

Created at

2022-09-02 23:22:08 UTC

Updated at

2022-09-02 23:22:09 UTC

NP-MRD ID

NP0164482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

Benzoylmesaconitine belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. (1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate was first documented in 2020 (PMID: 32848727). Based on a literature review a small amount of articles have been published on Benzoylmesaconitine (PMID: 35378415) (PMID: 35662724) (PMID: 33332226) (PMID: 35794832).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201222D          

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M  END

     RDKit          2D

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M  END


  Mrv1652309032201222D          

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    2.2504   -1.2684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0451   -1.8221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7458   -2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -1.9394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4072   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.1497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9815   -1.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -0.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9164    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.5533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8890    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -1.3694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1909   -2.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2255   -3.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -3.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -5.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -0.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2099    0.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -0.8478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5136   -0.2228    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 10  1  6  0  0  0
  4 13  1  0  0  0  0
 14 13  1  1  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 15  1  1  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0164482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@]12CN(C)[C@@H]3C4[C@H](OC)[C@H]1[C@@]3([C@H]1C[C@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(O)[C@H](O)[C@@H]3OC)[C@@H](C[C@H]2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17+,18+,19+,20?,21-,22+,23+,24+,25+,26-,28-,29-,30+,31+/m0/s1

> <INCHI_KEY>
PULWZCUZNRVAHT-KULHUQEMSA-N

> <FORMULA>
C31H43NO10

> <MOLECULAR_WEIGHT>
589.682

> <EXACT_MASS>
589.288696589

> <ALOGPS_LOGP>
0.69

> <ALOGPS_LOGS>
-2.60

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.215  -6.501   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.303  -6.246   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.859  -4.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.666  -3.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.515  -1.300   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.088   0.253   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.951   2.058   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.045  -0.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.250  -0.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.487  -1.260   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.860  -0.295   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.178  -0.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.304  -3.069   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.201  -2.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.684  -3.401   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.992  -4.611   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.755  -3.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.094  -4.489   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.518  -2.146   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.166  -1.943   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.050  -0.636   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.525  -0.885   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.177   0.601   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.915  -1.033   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.259   0.572   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.792  -2.556   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.823  -4.031   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.888  -5.663   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.667  -7.055   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.206  -7.076   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.879  -8.378   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.631  -9.722   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.843 -11.045   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.304 -11.025   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.551  -9.681   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.339  -8.358   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.561  -1.519   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.259   0.541   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.952   1.315   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.906  -2.649   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.558  -1.582   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.959  -0.416   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    4   14                                                  
CONECT   14   13    8   15   37                                             
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    9   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   15   27                                                  
CONECT   27   26   17   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   14   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40    4   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₃NO₁₀

Average Mass

589.6820 Da

Monoisotopic Mass

589.28870 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC[C@]12CN(C)[C@@H]3C4[C@H](OC)[C@H]1[C@@]3([C@H]1C[C@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(O)[C@H](O)[C@@H]3OC)[C@@H](C[C@H]2O)OC

InChI Identifier

InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17+,18+,19+,20?,21-,22+,23+,24+,25+,26-,28-,29-,30+,31+/m0/s1

InChI Key

PULWZCUZNRVAHT-KULHUQEMSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
Piperidine
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	0.69	ALOGPS
logS	-2.6	ALOGPS

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

122173204

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Z, Zhou L, Ge Y, Chen J, Du W, Xiao L, Tong P, Huang J, Shan L, Efferth T: Fuzi decoction ameliorates pain and cartilage degeneration of osteoarthritic rats through PI3K-Akt signaling pathway and its clinical retrospective evidence. Phytomedicine. 2022 Jun;100:154071. doi: 10.1016/j.phymed.2022.154071. Epub 2022 Mar 20. [PubMed:35378415 ]
Chen ZY, Wei XY, Qiu ZD, Huang Y, Tan T, Feng YL, Guo J, Cui GH, Huang LQ, Lai CJ: Compatibility of Fuzi and Ginseng Significantly Increase the Exposure of Aconitines. Front Pharmacol. 2022 Apr 26;13:883898. doi: 10.3389/fphar.2022.883898. eCollection 2022. [PubMed:35662724 ]
Liu Y, Sun H, Li C, Pu Z, Wu Z, Xu M, Li X, Zhang Y, Li H, Dong J, Bi R, Xie H, Liang D: Comparative HPLC-MS/MS-based pharmacokinetic studies of multiple diterpenoid alkaloids following the administration of Zhenwu Tang and Radix Aconiti Lateralis Praeparata extracts to rats. Xenobiotica. 2021 Mar;51(3):345-354. doi: 10.1080/00498254.2020.1866229. Epub 2021 Jan 5. [PubMed:33332226 ]
Punia A, Joshi R, Kumar R: Identification and quantification of eight alkaloids in Aconitum heterophyllum using UHPLC-DAD-QTOF-IMS: A valuable tool for quality control. Phytochem Anal. 2022 Oct;33(7):1121-1134. doi: 10.1002/pca.3164. Epub 2022 Jul 6. [PubMed:35794832 ]
Zhang L, Li T, Wang R, Xu J, Zhou L, Yan L, Hu Z, Li H, Liu F, Du W, Tong P, Wu H, Zhang S, Shan L, Efferth T: Evaluation of Long-Time Decoction-Detoxicated Hei-Shun-Pian (Processed Aconitum carmichaeli Debeaux Lateral Root With Peel) for Its Acute Toxicity and Therapeutic Effect on Mono-Iodoacetate Induced Osteoarthritis. Front Pharmacol. 2020 Jul 24;11:1053. doi: 10.3389/fphar.2020.01053. eCollection 2020. [PubMed:32848727 ]
LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0164482)

MOL for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0164482 ((1r,2s,3r,4r,5s,6s,7r,8r,10r,13r,14r,16r,17s,18r)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)