NP-MRD: Showing NP-Card for (1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate (NP0154869)

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Record Information

Version

2.0

Created at

2022-09-02 11:50:36 UTC

Updated at

2022-09-02 11:50:36 UTC

NP-MRD ID

NP0154869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate

Description

2,18-Dimethyl (1R,18S,21S)-18-hydroxy-4,5-dimethoxy-12-oxo-2,12λ⁵-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]Henicosa-3(8),4,6-triene-2,18-dicarboxylate belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. Based on a literature review very few articles have been published on 2,18-dimethyl (1R,18S,21S)-18-hydroxy-4,5-dimethoxy-12-oxo-2,12λ⁵-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]Henicosa-3(8),4,6-triene-2,18-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213502D          

 35 40  0  0  1  0            999 V2000
    6.0919    3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    3.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1098    2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.7739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7867    1.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8791    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5817   -1.1730    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.0667    2.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 19  1  1  0  0  0
M  CHG  2  19   1  20  -1
M  END

     RDKit          3D

 67 72  0  0  0  0  0  0  0  0999 V2000
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    3.6390    1.3125    0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6263   -2.1472   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9499    0.0769    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 16  1  0
 35 19  1  0
 34 24  1  0
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 29 61  1  0
 34 65  1  0
 34 66  1  0
 33 62  1  0
 33 63  1  0
 33 64  1  0
 35 67  1  6
M  CHG  2  19   1  20  -1
M  END


  Mrv1652309022213502D          

 35 40  0  0  1  0            999 V2000
    6.0919    3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 19  1  1  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
NP0154869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N1C2=C(C=CC(OC)=C2OC)C23CC[N+]4([O-])CCCC5(CC[C@@]12[C@@](O)(C5)C(=O)OC)[C@@H]34

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O8/c1-32-16-7-6-15-17(18(16)33-2)26(21(29)35-4)25-10-9-22(14-24(25,30)20(28)34-3)8-5-12-27(31)13-11-23(15,25)19(22)27/h6-7,19,30H,5,8-14H2,1-4H3/t19-,22?,23?,24+,25+,27?/m0/s1

> <INCHI_KEY>
PQKJOICJGGMUMG-IQXWOARKSA-N

> <FORMULA>
C25H32N2O8

> <MOLECULAR_WEIGHT>
488.537

> <EXACT_MASS>
488.215865998

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.02339730280573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,18S,21S)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3(8),4,6-trien-12-ium-12-olate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.3477354826666659

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.58811337587898

> <JCHEM_PKA_STRONGEST_BASIC>
3.6663529532241865

> <JCHEM_POLAR_SURFACE_AREA>
117.59000000000002

> <JCHEM_REFRACTIVITY>
122.81649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,18S,21S)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3(8),4,6-trien-12-ium-12-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.372   7.381   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.797   5.952   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.747   4.740   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.272   4.957   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      11.172   3.311   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.906   1.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.721   0.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.981  -0.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.425  -1.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.610  -0.118   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.054  -0.653   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.239   0.331   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.350   1.400   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.535   2.383   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.276   3.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.108   1.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.213  -0.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.235  -1.690   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.001  -0.682   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0       6.686  -2.190   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0       5.467  -1.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.239  -0.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.386   1.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.916   1.999   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.153   2.609   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.474   2.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.665   2.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.257   3.817   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.458   4.781   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.658   5.236   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.588   6.464   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.130   5.428   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.532   6.847   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.562   3.610   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.318   0.927   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   27                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    7   17   27   35                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   35                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   34   35                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    5   16   28                                             
CONECT   28   27   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   28   24                                                       
CONECT   35   24   16   19                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Value	Source
2,18-Dimethyl (1R,18S,21S)-18-hydroxy-4,5-dimethoxy-12-oxo-2,12-diazahexacyclo[14.2.2.1,.0,.0,.0,]henicosa-3(8),4,6-triene-2,18-dicarboxylic acid	Generator

Chemical Formula

C₂₅H₃₂N₂O₈

Average Mass

488.5370 Da

Monoisotopic Mass

488.21587 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)N1C2=C(C=CC(OC)=C2OC)C23CC[N+]4([O-])CCCC5(CC[C@@]12[C@@](O)(C5)C(=O)OC)[C@@H]34

InChI Identifier

InChI=1S/C25H32N2O8/c1-32-16-7-6-15-17(18(16)33-2)26(21(29)35-4)25-10-9-22(14-24(25,30)20(28)34-3)8-5-12-27(31)13-11-23(15,25)19(22)27/h6-7,19,30H,5,8-14H2,1-4H3/t19-,22?,23?,24+,25+,27?/m0/s1

InChI Key

PQKJOICJGGMUMG-IQXWOARKSA-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 aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidofractine alkaloids

Sub Class

Not Available

Direct Parent

Aspidofractine alkaloids

Alternative Parents

Substituents

Aspidofractine skeleton
Aspidosperma alkaloid
Carbazole
Indolecarboxylic acid derivative
Indolecarboxylic acid
Quinolidine
Azaspirodecane
Indolizidine
Indole or derivatives
Anisole
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Piperidine
Trialkyl amine oxide
Methyl ester
Carbamic acid ester
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Carbonic acid derivative
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Trisubstituted n-oxide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
N-oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

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

163188498

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate (NP0154869)

MOL for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

3D MOL for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

3D SDF for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

3D-SDF for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

PDB for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

3D PDB for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

SMILES for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

INCHI for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

Structure for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)

3D Structure for NP0154869 ((1r,18s,21s)-18-hydroxy-4,5-dimethoxy-2,18-bis(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-trien-12-ium-12-olate)