NP-MRD: Showing NP-Card for 22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate (NP0143283)

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Record Information

Version

2.0

Created at

2022-09-01 22:00:11 UTC

Updated at

2022-09-01 22:00:11 UTC

NP-MRD ID

NP0143283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate

Description

22,25-Bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 22,25-Bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl benzoate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520532D          

 65 71  0  0  0  0            999 V2000
    4.7268    4.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9706    3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    0.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2438    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1290    2.5804    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161520532D          

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M  END
> <DATABASE_ID>
NP0143283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12C(OC(=O)C3=CC=CC=C3)C(OC(=O)C3=CC=CC=C3)C3OC(=O)C(C)(O)CCC4=NC=CC=C4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(=O)C2OC(C)=O)C3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C46H47NO18/c1-24(48)58-23-45-35(61-26(3)50)32(51)31-34(60-25(2)49)46(45)44(6,57)36(33(62-38(52)27-14-9-7-10-15-27)37(45)63-39(53)28-16-11-8-12-17-28)64-41(55)42(4,56)20-19-30-29(18-13-21-47-30)40(54)59-22-43(31,5)65-46/h7-18,21,31,33-37,56-57H,19-20,22-23H2,1-6H3

> <INCHI_KEY>
SFNVOEKFHBIHJA-UHFFFAOYSA-N

> <FORMULA>
C46H47NO18

> <MOLECULAR_WEIGHT>
901.871

> <EXACT_MASS>
901.279313677

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
88.234965387259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-19-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.9430716169999984

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371346988827764

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.63487086622443

> <JCHEM_PKA_STRONGEST_BASIC>
2.7148634185536915

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
216.00070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-19-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.823   8.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.383   6.996   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.103   5.345   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.545   6.268   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.102   5.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.970   3.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.815   4.597   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.070   4.260   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.522   3.430   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.306   1.793   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.801   4.433   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.580   5.957   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.788   6.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.219   6.341   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.441   4.817   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.232   3.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.949   5.822   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.699   7.946   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.398   9.086   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.780   9.317   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.463  10.309   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.473  11.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.999  12.936   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.515  13.204   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.506  12.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.979  10.577   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.395   5.886   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.186   7.296   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.798   7.548   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.120   9.308   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.292   6.948   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.217   8.576   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.314   8.499   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.469   5.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.116   4.327   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.992   2.706   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.377   3.175   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      10.512   1.834   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.009   0.378   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.142  -0.166   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.488   1.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.482  -0.178   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.643  -1.940   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.991  -0.965   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.282  -0.927   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.953   0.189   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.541  -0.617   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.208   1.729   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.321   3.093   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.827   2.013   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.126   2.095   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.540   1.477   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.690   0.841   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.074  -0.052   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.363   0.624   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.851   0.974   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.783  -0.858   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.242   2.449   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.117   2.245   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.229   1.465   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.656   2.734   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.658  -0.520   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.636   4.506   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.097   3.927   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.331   5.514   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   49   58                                             
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   17   28   63                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   55                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    6   50   63                                             
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   46   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    6   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   49   27   64   65                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
22,25-Bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-19-yl benzoic acid	Generator
22,25-Bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7(12),8,10-trien-19-yl benzoic acid	Generator

Chemical Formula

C₄₆H₄₇NO₁₈

Average Mass

901.8710 Da

Monoisotopic Mass

901.27931 Da

IUPAC Name

22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-19-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12C(OC(=O)C3=CC=CC=C3)C(OC(=O)C3=CC=CC=C3)C3OC(=O)C(C)(O)CCC4=NC=CC=C4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(=O)C2OC(C)=O)C3(C)O

InChI Identifier

InChI=1S/C46H47NO18/c1-24(48)58-23-45-35(61-26(3)50)32(51)31-34(60-25(2)49)46(45)44(6,57)36(33(62-38(52)27-14-9-7-10-15-27)37(45)63-39(53)28-16-11-8-12-17-28)64-41(55)42(4,56)20-19-30-29(18-13-21-47-30)40(54)59-22-43(31,5)65-46/h7-18,21,31,33-37,56-57H,19-20,22-23H2,1-6H3

InChI Key

SFNVOEKFHBIHJA-UHFFFAOYSA-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Fatty acid ester
Alpha-hydroxy acid
Gamma butyrolactone
Fatty acyl
Hydroxy acid
Monosaccharide
Tertiary alcohol
Oxolane
Carboxylic acid ester
Lactone
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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
logP	2.51	ALOGPS
logP	2.94	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.63	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	216 m³·mol⁻¹	ChemAxon
Polarizability	88.23 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

72982475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate (NP0143283)

MOL for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D MOL for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D SDF for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D-SDF for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

PDB for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D PDB for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

SMILES for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

INCHI for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

Structure for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D Structure for NP0143283 (22,25-bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)