NP-MRD: Showing NP-Card for (1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate (NP0255607)

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Record Information

Version

2.0

Created at

2022-09-07 20:09:28 UTC

Updated at

2022-09-07 20:09:28 UTC

NP-MRD ID

NP0255607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222092D          

 62 67  0  0  1  0            999 V2000
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M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072222092D          

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M  END
> <DATABASE_ID>
NP0255607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1CCC(=O)O[C@H]2[C@H](C)[C@]34O[C@](C)(COC(=O)C5=CC=CN=C15)[C@H]([C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC(C)=O)[C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(58-26(6)49)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(59-27(7)50)43(44,21-54-23(3)46)39(36(34)57-25(5)48)61-40(52)29-14-11-10-12-15-29/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28+,32-,34-,35-,36+,37?,38-,39+,42+,43-,44-/m0/s1

> <INCHI_KEY>
PWFIPRRXNKFZDH-FJBMCLQUSA-N

> <FORMULA>
C44H51NO17

> <MOLECULAR_WEIGHT>
865.882

> <EXACT_MASS>
865.315699186

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
86.41176749437638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,13R,18S,19R,20S,21S,22R,23S,24S,25S,26S)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate

> <JCHEM_LOGP>
3.046388156999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6255548373634783

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999995

> <JCHEM_REFRACTIVITY>
206.77569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,13R,18S,19R,20S,21S,22R,23S,24S,25S,26S)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.856  -3.794   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.775  -1.904   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.785   0.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.376  -0.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.751  -0.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.114   0.021   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.417  -0.592   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.021   1.271   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.509   2.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.403   3.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.791   4.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.005   3.083   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.353   4.686   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.981   5.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322   6.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.574   5.659   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.192   5.606   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.407   4.605   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.844   5.493   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.217   2.944   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.733   3.219   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.728   2.044   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.208   0.594   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.693   0.319   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.697   1.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.624   3.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.863   2.111   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.876   2.840   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.083   4.531   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.429   4.611   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.226   6.002   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.959   0.987   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.588  -1.105   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.988  -0.048   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.906   1.911   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.807  -0.574   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.369   1.428   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.994  -0.234   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.829  -0.236   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.644  -2.193   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.087  -3.086   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.803  -3.858   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.241   0.188   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.608  -1.709   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.043  -3.343   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.569  -3.860   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.085  -4.617   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.625  -4.601   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.410  -5.926   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.654  -7.268   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.114  -7.285   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.330  -5.959   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.258   0.552   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.976   0.344   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.618   0.469   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.859  -0.561   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.303   1.881   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.194   3.261   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.770   2.086   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.065   1.133   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.836   1.542   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.937  -0.002   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   53                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37   58                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16   26                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20    3                                                  
CONECT   26   14   27   58                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   12   38   43                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   44   53                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   43    9   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   26   12   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₁NO₁₇

Average Mass

865.8820 Da

Monoisotopic Mass

865.31570 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H]1CCC(=O)O[C@H]2[C@H](C)[C@]34O[C@](C)(COC(=O)C5=CC=CN=C15)[C@H]([C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC(C)=O)[C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(C)=O

InChI Identifier

InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(58-26(6)49)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(59-27(7)50)43(44,21-54-23(3)46)39(36(34)57-25(5)48)61-40(52)29-14-11-10-12-15-29/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28+,32-,34-,35-,36+,37?,38-,39+,42+,43-,44-/m0/s1

InChI Key

PWFIPRRXNKFZDH-FJBMCLQUSA-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
Pleurostylia opposita	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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate (NP0255607)

MOL for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D MOL for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D SDF for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D-SDF for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

PDB for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D PDB for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

SMILES for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

INCHI for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

Structure for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D Structure for NP0255607 ((1r,3s,13r,18s,19r,20s,21s,22r,23s,24s,25s,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)