NP-MRD: Showing NP-Card for 26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione (NP0319719)

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Record Information

Version

2.0

Created at

2022-09-11 20:53:52 UTC

Updated at

2022-09-11 20:53:53 UTC

NP-MRD ID

NP0319719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione

Description

26-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-3(15),4(13),5,7(12),10,25-hexaene-2,24-dione belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. 26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione is found in Aspergillus amoenus. 26-Hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-3(15),4(13),5,7(12),10,25-hexaene-2,24-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511362D          

 33 39  0  0  0  0            999 V2000
   11.0763    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4886    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870   -0.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    0.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    1.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120    1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  8 30  1  0  0  0  0
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  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 33  1  0  0  0  0
M  END

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
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    3.4765   -0.8119   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -0.3319   -0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7144    1.7564   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    1.1348   -0.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0535    2.7463    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8010    0.4649   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -1.9378   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251511362D          

 33 39  0  0  0  0            999 V2000
   11.0763    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4886    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0232    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870   -0.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4340    0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4658    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0215    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120    1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 30 31  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC=C3C(NC4=C3C(=O)C35NC(=O)C6(CCCN6C3=O)CC5C4(C)C)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-17-19(27-18(13)14)24(3,4)16-12-25-9-5-11-29(25)22(32)26(16,20(17)30)28-21(25)31/h6-8,10,16,27H,5,9,11-12H2,1-4H3,(H,28,31)

> <INCHI_KEY>
CDJZXTFDGOKTOT-UHFFFAOYSA-N

> <FORMULA>
C26H27N3O4

> <MOLECULAR_WEIGHT>
445.519

> <EXACT_MASS>
445.200156361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.658484304699996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12-pentaene-2,24,26-trione

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.4136861333333326

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.341767675568295

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.128829830378107

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195382128666276

> <JCHEM_POLAR_SURFACE_AREA>
91.5

> <JCHEM_REFRACTIVITY>
122.54830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12-pentaene-2,24,26-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      20.676   1.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.579   2.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.834   2.978   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.705   0.817   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.170   0.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.296  -0.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.761  -0.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.100   1.186   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.624   1.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.243   0.849   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.362  -0.687   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.743   1.409   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.277   1.521   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.340   2.926   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.496   3.944   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.888   3.044   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.323   3.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.266   2.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.304   1.053   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.872   1.325   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.336   0.383   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.381  -1.156   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.274   4.068   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.728   3.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.163   3.873   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.186   5.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.123   5.077   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.585   3.165   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      14.038   3.677   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.973   2.454   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.509   2.331   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.382   3.599   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.918   3.476   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   33                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21   24                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20   23                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   12   25                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25    9   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    8   31                                                  
CONECT   31   30    5   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇N₃O₄

Average Mass

445.5190 Da

Monoisotopic Mass

445.20016 Da

IUPAC Name

9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12-pentaene-2,24,26-trione

Traditional Name

9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12-pentaene-2,24,26-trione

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC=C3C(NC4=C3C(=O)C35NC(=O)C6(CCCN6C3=O)CC5C4(C)C)=C2C=C1

InChI Identifier

InChI=1S/C26H27N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-17-19(27-18(13)14)24(3,4)16-12-25-9-5-11-29(25)22(32)26(16,20(17)30)28-21(25)31/h6-8,10,16,27H,5,9,11-12H2,1-4H3,(H,28,31)

InChI Key

CDJZXTFDGOKTOT-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

Species Name	Source	Reference
Aspergillus amoenus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Pyrroloquinolines

Direct Parent

Pyrroloquinolines

Alternative Parents

Substituents

Carbazole
Pyrroloquinoline
2,2-dimethyl-1-benzopyran
Isoquinolone
Alpha-amino acid or derivatives
Azaspirodecane
Benzopyran
1-benzopyran
Indole
Indole or derivatives
Indolizidine
Dioxopiperazine
2,5-dioxopiperazine
Aryl alkyl ketone
Aryl ketone
N-alkylpiperazine
Piperidinone
Delta-lactam
Alkyl aryl ether
Benzenoid
Piperidine
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Lactam
Ketone
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
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
logP	3.35	ALOGPS
logP	2.41	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.5 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	122.55 m³·mol⁻¹	ChemAxon
Polarizability	48.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

74400370

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione (NP0319719)

MOL for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

3D MOL for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

3D SDF for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

3D-SDF for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

PDB for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

3D PDB for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

SMILES for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

INCHI for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

Structure for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)

3D Structure for NP0319719 (26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaene-2,24-dione)