NP-MRD: Showing NP-Card for methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (NP0187269)

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Record Information

Version

2.0

Created at

2022-09-04 03:23:08 UTC

Updated at

2022-09-04 03:23:08 UTC

NP-MRD ID

NP0187269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205232D          

 46 51  0  0  1  0            999 V2000
   10.2918   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3016    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384   -0.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7455   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042205232D          

 46 51  0  0  1  0            999 V2000
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    7.1555   -2.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -2.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    1.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    0.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    2.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7955    2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.8474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0359    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    3.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    3.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    4.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    5.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357   -4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  6  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  2  0  0  0  0
 14 41  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC[C@H]1[C@H](C)C2=CC3=NC(=CC4=NC(=CC5=C(C)C6=C(O)[C@H](C(=O)OC)\C(=C1\N2)C6=N5)C(CC)=C4C)C(C=C)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N4O5/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)46-11-3)34(40-26)32-33(37(44)45-8)36(43)31-20(7)27(41-35(31)32)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,33,40,43H,1,10-13H2,2-8H3/b26-14?,28-15?,29-16?,34-32-/t19-,23-,33+/m0/s1

> <INCHI_KEY>
FKPBTDMCIDWKNL-BWQNZKJOSA-N

> <FORMULA>
C37H40N4O5

> <MOLECULAR_WEIGHT>
620.75

> <EXACT_MASS>
620.299870404

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.23557172247517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

> <JCHEM_LOGP>
1.358804232578025

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.455449792671033

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.096139814888876

> <JCHEM_PKA_STRONGEST_BASIC>
15.550196971653977

> <JCHEM_POLAR_SURFACE_AREA>
121.94

> <JCHEM_REFRACTIVITY>
186.70290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      19.211  -3.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.067  -1.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.667  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.363   0.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.406   1.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.833   0.842   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      15.192  -0.558   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.325  -1.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.843  -3.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.757  -4.635   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.357  -3.993   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.314  -5.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.371  -4.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.280  -3.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.814  -3.086   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.570  -3.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.811  -1.546   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.903  -0.302   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.363  -0.306   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.805   0.946   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.326   2.409   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.353   3.556   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.819   2.726   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.339   4.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.271   0.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.356   1.919   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.756   1.277   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.799   2.411   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.742   1.929   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.043   3.752   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.685   5.152   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.534   3.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.400   4.491   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.737   5.994   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.603   7.037   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.134   6.577   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.940   8.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.807   9.582   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.143  11.085   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.274  -1.067   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      10.182  -2.310   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      13.070  -6.468   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.428  -7.868   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.320  -9.124   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.580  -6.164   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.713  -7.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26   40                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28    6                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   25   17   41                                                  
CONECT   41   40   14                                                       
CONECT   42   12   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   10   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀N₄O₅

Average Mass

620.7500 Da

Monoisotopic Mass

620.29987 Da

IUPAC Name

methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC[C@H]1[C@H](C)C2=CC3=NC(=CC4=NC(=CC5=C(C)C6=C(O)[C@H](C(=O)OC)\C(=C1\N2)C6=N5)C(CC)=C4C)C(C=C)=C3C

InChI Identifier

InChI=1S/C37H40N4O5/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)46-11-3)34(40-26)32-33(37(44)45-8)36(43)31-20(7)27(41-35(31)32)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,33,40,43H,1,10-13H2,2-8H3/b26-14?,28-15?,29-16?,34-32-/t19-,23-,33+/m0/s1

InChI Key

FKPBTDMCIDWKNL-BWQNZKJOSA-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
Neptunia oleracea	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
logP	1.36	ChemAxon
pKa (Strongest Acidic)	-6.1	ChemAxon
pKa (Strongest Basic)	15.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	186.7 m³·mol⁻¹	ChemAxon
Polarizability	73.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (NP0187269)

MOL for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

3D MOL for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

3D SDF for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

3D-SDF for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

PDB for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

3D PDB for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

SMILES for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

INCHI for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

Structure for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)

3D Structure for NP0187269 (methyl (3r,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate)