NP-MRD: Showing NP-Card for methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate (NP0293100)

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Record Information

Version

2.0

Created at

2022-09-10 00:56:13 UTC

Updated at

2022-09-10 00:56:14 UTC

NP-MRD ID

NP0293100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate

Description

Methyl (1R,12R,19R)-5-hydroxy-12-[(1S)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2(7),3,5,9-tetraene-10-carboxylate belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. Based on a literature review very few articles have been published on methyl (1R,12R,19R)-5-hydroxy-12-[(1S)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2(7),3,5,9-tetraene-10-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202562D          

 41 46  0  0  1  0            999 V2000
    2.0785    5.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    4.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0999    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    3.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4885    1.5980    0.0000 C   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 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 18  1  1  0  0  0
 15 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102202562D          

 41 46  0  0  1  0            999 V2000
    2.0785    5.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0482    3.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    4.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    4.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    5.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    5.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    6.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    6.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    7.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    6.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    6.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    6.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    5.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    1.9448    0.0000 C   0  0  1  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 15 14  1  6  0  0  0
  6 15  1  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 28 39  1  0  0  0  0
 22 40  1  0  0  0  0
  5 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 18  1  1  0  0  0
 15 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC(O)=CC=C3[C@@]22CCN3CCC[C@](C1)([C@H](C)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1)[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O8/c1-17(41-27(35)18-13-23(37-2)25(39-4)24(14-18)38-3)30-9-6-11-33-12-10-31(29(30)33)21-8-7-19(34)15-22(21)32-26(31)20(16-30)28(36)40-5/h7-8,13-15,17,29,32,34H,6,9-12,16H2,1-5H3/t17-,29-,30-,31-/m0/s1

> <INCHI_KEY>
JQUVGUHLGZBUJY-FBUPQTTDSA-N

> <FORMULA>
C31H36N2O8

> <MOLECULAR_WEIGHT>
564.635

> <EXACT_MASS>
564.247166127

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.59021748656555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12R,19R)-5-hydroxy-12-[(1S)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9-tetraene-10-carboxylate

> <JCHEM_LOGP>
2.5123143566919115

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.559126462335211

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.422595150300618

> <JCHEM_PKA_STRONGEST_BASIC>
10.043353429985533

> <JCHEM_POLAR_SURFACE_AREA>
115.79

> <JCHEM_REFRACTIVITY>
153.07019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12R,19R)-5-hydroxy-12-[(1S)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.880  10.684   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.637   9.163   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.833   8.193   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.271   8.743   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.591   6.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.786   5.702   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.308   5.941   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.005   4.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.493   4.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.890   2.680   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.377   2.280   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.799   1.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.312   1.992   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.915   3.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.544   4.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.512   2.983   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.672   1.692   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.863   2.110   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.425   1.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.229   2.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.472   4.050   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.910   4.601   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.714   5.571   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.276   5.021   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.957   7.092   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.761   8.062   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.677   7.512   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.003   9.583   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.192  10.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.050  12.074   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.146  13.045   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.903  14.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.488  12.625   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.731  14.146   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.535  15.116   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.684  11.654   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.122  12.205   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.318  11.234   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.442  10.134   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.152   6.122   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.106   3.630   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   40                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    6   16   41                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40   41                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   28                                                       
CONECT   40   22    5                                                       
CONECT   41   22   18   15                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,12R,19R)-5-hydroxy-12-[(1S)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2(7),3,5,9-tetraene-10-carboxylic acid	Generator

Chemical Formula

C₃₁H₃₆N₂O₈

Average Mass

564.6350 Da

Monoisotopic Mass

564.24717 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC(O)=CC=C3[C@@]22CCN3CCC[C@](C1)([C@H](C)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1)[C@@H]23

InChI Identifier

InChI=1S/C31H36N2O8/c1-17(41-27(35)18-13-23(37-2)25(39-4)24(14-18)38-3)30-9-6-11-33-12-10-31(29(30)33)21-8-7-19(34)15-22(21)32-26(31)20(16-30)28(36)40-5/h7-8,13-15,17,29,32,34H,6,9-12,16H2,1-5H3/t17-,29-,30-,31-/m0/s1

InChI Key

JQUVGUHLGZBUJY-FBUPQTTDSA-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 aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Plumeran-type alkaloid
Carbazole
Gallic acid or derivatives
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
Benzoate ester
Indolizidine
Dihydroindole
Indole or derivatives
Benzoic acid or derivatives
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Benzoyl
Alkyl aryl ether
Secondary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
N-alkylpyrrolidine
Piperidine
Methyl ester
Pyrrolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Enamine
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organopnictogen 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

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

162947270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate (NP0293100)

MOL for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

3D MOL for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

3D SDF for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

3D-SDF for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

PDB for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

3D PDB for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

SMILES for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

INCHI for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

Structure for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)

3D Structure for NP0293100 (methyl (1r,12r,19r)-5-hydroxy-12-[(1s)-1-(3,4,5-trimethoxybenzoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate)