NP-MRD: Showing NP-Card for (13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione (NP0240974)

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Record Information

Version

2.0

Created at

2022-09-07 00:55:27 UTC

Updated at

2022-09-07 00:55:27 UTC

NP-MRD ID

NP0240974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

Description

(13R,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(Z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on (13R,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(Z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2,4(9),7,10,17,20(25),27-octaene-5,26-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202552D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072202552D          

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    0.8658   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -5.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -4.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   -4.6249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6192   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4553   -1.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -5.7605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8493   -6.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -6.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -5.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 21  2  0  0  0  0
  3 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 13 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](O)[C@@H](OC)C2=C1C(=O)C1=C(O)C3=C4[C@@H](CC5=C3C(O)=C3C(=O)N(\N=C(\C)C(C)=O)C(C)=C(Cl)C3=C5)OCOC4=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H29ClN2O11/c1-10(12(3)36)34-35-11(2)24(33)14-6-13-7-17-20-22(18(13)25(38)19(14)32(35)41)27(40)23-26(39)21-16(42-4)8-15(37)28(43-5)30(21)46-31(23)29(20)45-9-44-17/h6,15-17,28,37-38,40H,7-9H2,1-5H3/b34-10-/t15-,16+,17+,28+/m0/s1

> <INCHI_KEY>
NVXGLELRUORICC-ZUFXDUEYSA-N

> <FORMULA>
C32H29ClN2O11

> <MOLECULAR_WEIGHT>
653.04

> <EXACT_MASS>
652.1459875

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
65.8736746590936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13R,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(Z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

> <JCHEM_LOGP>
3.255861070000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.562940970810907

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.659768640413262

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254340838104672

> <JCHEM_POLAR_SURFACE_AREA>
173.64999999999995

> <JCHEM_REFRACTIVITY>
165.344

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(13R,21R,22S,24R)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(Z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

> <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      -2.361  -2.097   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.443  -3.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.055  -4.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.585  -4.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.197  -6.337   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.727  -6.513   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.279  -7.573   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.891  -8.986   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.421  -9.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.749  -7.397   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.832  -8.633   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.698  -8.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.616  -9.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.146  -9.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.758  -8.103   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.840  -6.867   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.452  -5.453   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.310  -7.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.392  -5.807   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.004  -4.393   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.138  -5.983   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.288  -7.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.206  -9.163   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.736  -8.986   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.347  -7.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.877  -7.397   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0      10.795  -8.633   0.000  0.00  0.00          Cl+0
HETATM   28  C   UNK     0      10.489  -5.983   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.019  -5.807   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.571  -4.747   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      10.183  -3.334   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.713  -3.157   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.325  -1.744   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.631  -4.393   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.161  -4.217   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.967  -5.896   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.041  -4.923   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.124  -3.687   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.430  -6.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.900  -6.513   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.982  -5.277   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.594 -10.576   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.064 -10.753   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.452 -12.166   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.922 -12.343   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.004 -11.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   10    3                                                  
CONECT   22   15   23   40                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   30   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   25   40                                                  
CONECT   40   39   22   41                                                  
CONECT   41   40                                                            
CONECT   42   23   43                                                       
CONECT   43   42   14   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   13                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₉ClN₂O₁₁

Average Mass

653.0400 Da

Monoisotopic Mass

652.14599 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O)[C@@H](OC)C2=C1C(=O)C1=C(O)C3=C4[C@@H](CC5=C3C(O)=C3C(=O)N(\N=C(\C)C(C)=O)C(C)=C(Cl)C3=C5)OCOC4=C1O2

InChI Identifier

InChI=1S/C32H29ClN2O11/c1-10(12(3)36)34-35-11(2)24(33)14-6-13-7-17-20-22(18(13)25(38)19(14)32(35)41)27(40)23-26(39)21-16(42-4)8-15(37)28(43-5)30(21)46-31(23)29(20)45-9-44-17/h6,15-17,28,37-38,40H,7-9H2,1-5H3/b34-10-/t15-,16+,17+,28+/m0/s1

InChI Key

NVXGLELRUORICC-ZUFXDUEYSA-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Naphthopyranone
Phenanthrene
Naphthopyran
1-naphthol
Isoquinolone
Chromone
Naphthalene
Isoquinoline
1-hydroxy-4-unsubstituted benzenoid
Methylpyridine
Pyridinone
Pyranone
Benzenoid
Pyridine
Pyran
Aryl halide
Aryl chloride
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Lactam
Ketone
Oxacycle
Azacycle
Polyol
Ether
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
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

139588973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione (NP0240974)

MOL for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D MOL for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D SDF for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D-SDF for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

PDB for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D PDB for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

SMILES for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

INCHI for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

Structure for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)

3D Structure for NP0240974 ((13r,21r,22s,24r)-8-chloro-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(z)-(3-oxobutan-2-ylidene)amino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione)