NP-MRD: Showing NP-Card for (2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0257800)

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Record Information

Version

2.0

Created at

2022-09-07 23:01:44 UTC

Updated at

2022-09-07 23:01:44 UTC

NP-MRD ID

NP0257800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

NSC624748 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. Based on a literature review very few articles have been published on NSC624748.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201012D          

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M  END

     RDKit          2D

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M  END


  Mrv1652309082201012D          

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    0.6396    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9006   -0.4090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1620    0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    0.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.1652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -2.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -1.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7350   -1.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1848   -2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -2.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -3.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -4.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -5.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -5.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -5.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    0.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    2.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    0.2804    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 13  1  1  0  0  0
 10 16  1  0  0  0  0
  4 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 10 29  1  0  0  0  0
 30 29  1  1  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 11 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@]12CCC(OC)C34[C@@H]5CC6(O)C(OC(=O)C7=CC=CC=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H](C(OC)[C@H]13)[C@@H]4N(C2)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H43NO10/c1-18(36)44-32-14-22(41-4)31(38)13-20(23(32)28(31)43-29(37)19-9-7-6-8-10-19)33-21(40-3)11-12-30(16-39-2)15-34(17-35)27(33)24(32)25(42-5)26(30)33/h6-10,17,20-28,38H,11-16H2,1-5H3/t20-,21?,22+,23-,24+,25?,26-,27+,28?,30+,31?,32-,33?/m1/s1

> <INCHI_KEY>
GBMABZYFIUYWPG-PKVFBNEKSA-N

> <FORMULA>
C33H43NO10

> <MOLECULAR_WEIGHT>
613.704

> <EXACT_MASS>
613.288696589

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
46.519369505172946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6S,8R,9R,10S,13S,17R)-8-(acetyloxy)-11-formyl-5-hydroxy-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>
0.27206704199999837

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.862652483246237

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22775557350608244

> <JCHEM_POLAR_SURFACE_AREA>
130.06

> <JCHEM_REFRACTIVITY>
154.26779999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6S,8R,9R,10S,13S,17R)-8-(acetyloxy)-11-formyl-5-hydroxy-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                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.263  -3.548   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.342  -2.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.024  -1.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.742  -1.047   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.182  -2.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.208  -3.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.760  -3.277   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.359  -4.928   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.431  -6.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.441  -1.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.707   0.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.827   0.202   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.837   0.357   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.804   2.115   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.194   2.638   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.274  -1.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.281  -0.763   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.769   0.894   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.960   1.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.651   3.459   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.421   1.463   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.879  -0.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.703  -2.175   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.381  -2.090   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.627  -1.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.784  -3.559   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.038  -4.606   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.918  -4.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.783  -2.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.972  -2.283   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.812  -3.872   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.962  -5.492   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.645  -6.986   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.178  -7.132   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.752  -8.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.393  -9.641   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.500 -10.896   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.967 -10.750   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.326  -9.349   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.219  -8.095   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       3.255   1.257   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.926   2.805   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.450   3.835   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.849   0.523   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16   44                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   16   29                                             
CONECT   11   10   12   41                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   10    4                                                  
CONECT   17   12   18   22   30                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   10   30                                                  
CONECT   30   29   17   31                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   11   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41    4                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃NO₁₀

Average Mass

613.7040 Da

Monoisotopic Mass

613.28870 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC[C@@]12CCC(OC)C34[C@@H]5CC6(O)C(OC(=O)C7=CC=CC=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H](C(OC)[C@H]13)[C@@H]4N(C2)C=O

InChI Identifier

InChI=1S/C33H43NO10/c1-18(36)44-32-14-22(41-4)31(38)13-20(23(32)28(31)43-29(37)19-9-7-6-8-10-19)33-21(40-3)11-12-30(16-39-2)15-34(17-35)27(33)24(32)25(42-5)26(30)33/h6-10,17,20-28,38H,11-16H2,1-5H3/t20-,21?,22+,23-,24+,25?,26-,27+,28?,30+,31?,32-,33?/m1/s1

InChI Key

GBMABZYFIUYWPG-PKVFBNEKSA-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
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxylic acid ester
Carboxamide group
Ether
Carboxylic acid derivative
Dialkyl ether
Organoheterocyclic compound
Azacycle
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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

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

32778277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5459121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0257800)

MOL for NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-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 NP0257800 ((2r,3r,6s,8r,9r,10s,13s,17r)-8-(acetyloxy)-11-formyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)