NP-MRD: Showing NP-Card for (1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate (NP0239991)

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Record Information

Version

2.0

Created at

2022-09-06 23:41:51 UTC

Updated at

2022-09-06 23:41:51 UTC

NP-MRD ID

NP0239991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201412D          

 62 67  0  0  1  0            999 V2000
   -2.0810   -3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
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 62111  1  0
M  END


  Mrv1652309072201412D          

 62 67  0  0  1  0            999 V2000
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 35 36  2  0  0  0  0
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 23 60  1  0  0  0  0
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 60 62  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0239991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)O[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20?,21?,29?,31-,32+,33?,34+,35-,36+,40+,41-,42-,43+/m1/s1

> <INCHI_KEY>
LBQLWUULERJYOL-RNQINLIYSA-N

> <FORMULA>
C43H49NO18

> <MOLECULAR_WEIGHT>
867.854

> <EXACT_MASS>
867.294963742

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
85.62085510645952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25R)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl benzoate

> <JCHEM_LOGP>
1.8111955333333314

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735258605612792

> <JCHEM_PKA_STRONGEST_BASIC>
2.611835407311924

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
203.46709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25R)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-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      -3.884  -6.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.881  -4.683   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.424  -4.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.513  -3.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.828  -2.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.365  -2.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.474  -0.815   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.396  -0.419   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.995   0.756   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.605   0.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.846   2.144   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.951   0.895   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.463   2.600   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.294   4.341   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.307   5.595   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.339   5.626   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.655   0.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.909  -0.421   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.534   0.220   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.071   1.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.628   0.803   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.676   3.074   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.260  -1.682   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.635  -0.717   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.267   0.892   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.661   2.426   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.067   2.268   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.637   2.262   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.870   1.286   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.609   2.744   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.745  -0.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.903   0.999   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.361   0.503   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.660  -1.008   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.502  -2.023   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.044  -1.527   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.729  -3.087   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.019  -4.084   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.823  -4.369   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.760  -5.696   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.496  -5.206   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.986  -6.750   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.934  -5.374   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.667  -4.424   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.120  -4.655   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.743  -6.230   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.865  -7.883   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.132  -8.869   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.346  -8.991   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.241 -10.415   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.699 -11.635   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.225 -11.431   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.812 -10.008   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.872  -8.788   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.880  -3.474   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.710  -4.605   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.557  -5.513   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.119  -6.912   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.186  -5.672   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.176  -2.951   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.467  -3.748   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.489  -2.078   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23   55                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18    6   24   60                                             
CONECT   24   23   25                                                       
CONECT   25   24   17   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   60                                                  
CONECT   45   44   46   55                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   45    6   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   44   23   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

C₄₃H₄₉NO₁₈

Average Mass

867.8540 Da

Monoisotopic Mass

867.29496 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)O[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@]2(C)O

InChI Identifier

InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20?,21?,29?,31-,32+,33?,34+,35-,36+,40+,41-,42-,43+/m1/s1

InChI Key

LBQLWUULERJYOL-RNQINLIYSA-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
Tripterygium wilfordii	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 (1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate (NP0239991)

MOL for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

3D MOL for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

3D SDF for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

3D-SDF for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

PDB for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

3D PDB for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

SMILES for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

INCHI for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

Structure for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)

3D Structure for NP0239991 ((1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25r)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl benzoate)