NP-MRD: Showing NP-Card for 4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione (NP0225405)

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Record Information

Version

2.0

Created at

2022-09-06 04:07:11 UTC

Updated at

2022-09-06 04:07:11 UTC

NP-MRD ID

NP0225405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione

Description

4-Chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]Pentacosa-2,4,7(16),8(13),9,11,14,18-octaene-6,17-dione belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. Based on a literature review very few articles have been published on 4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]Pentacosa-2,4,7(16),8(13),9,11,14,18-octaene-6,17-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206072D          

 32 37  0  0  0  0            999 V2000
    8.5866    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253   -0.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    2.8025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -0.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 25 28  1  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
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
M  END


  Mrv1652309062206072D          

 32 37  0  0  0  0            999 V2000
    8.5866    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253   -0.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    2.8025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -0.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 25 28  1  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
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC2CC(C)(NC3=C4C(=O)C5=C(C(=O)C4=C(Cl)C=C23)C2=CC=C(C)C=C2C=C5)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H22ClNO4/c1-11-4-6-14-13(8-11)5-7-15-19(14)24(30)20-17(27)9-16-18-10-26(3,25(31)12(2)32-18)28-22(16)21(20)23(15)29/h4-9,12,18,25,28,31H,10H2,1-3H3

> <INCHI_KEY>
VRJIWWHHNNFQNO-UHFFFAOYSA-N

> <FORMULA>
C26H22ClNO4

> <MOLECULAR_WEIGHT>
447.92

> <EXACT_MASS>
447.1237359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.822248748353516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{8,13}]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione

> <JCHEM_LOGP>
4.9274645040000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.553699885974282

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.250806811334204

> <JCHEM_PKA_STRONGEST_BASIC>
0.3081293270936487

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
124.49539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{8,13}]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      16.028   0.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.489   0.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.765   2.354   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.226   2.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.411   1.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.872   1.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.057  -0.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.780  -1.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.319  -1.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.135  -0.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.674  -0.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.517  -0.100   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.702  -1.407   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.794   1.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.255   1.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.531   2.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.346   3.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.885   3.925   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       7.700   5.231   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       7.609   2.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.148   2.513   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.963   3.819   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.058   3.120   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.753   1.166   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.446  -0.885   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.594  -2.418   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.805  -0.161   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.973  -0.436   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.994  -1.625   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.249   0.924   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.284   0.775   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.698   2.397   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2                                                       
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20    6   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25   15                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂ClNO₄

Average Mass

447.9200 Da

Monoisotopic Mass

447.12374 Da

IUPAC Name

4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{8,13}]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione

Traditional Name

4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{8,13}]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione

CAS Registry Number

Not Available

SMILES

CC1OC2CC(C)(NC3=C4C(=O)C5=C(C(=O)C4=C(Cl)C=C23)C2=CC=C(C)C=C2C=C5)C1O

InChI Identifier

InChI=1S/C26H22ClNO4/c1-11-4-6-14-13(8-11)5-7-15-19(14)24(30)20-17(27)9-16-18-10-26(3,25(31)12(2)32-18)28-22(16)21(20)23(15)29/h4-9,12,18,25,28,31H,10H2,1-3H3

InChI Key

VRJIWWHHNNFQNO-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 angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
9,10-anthraquinone
Anthraquinone
Anthracene
Phenanthrene
Tetrahydroquinoline
Aryl ketone
Secondary aliphatic/aromatic amine
Aralkylamine
Aryl chloride
Aryl halide
Oxane
Benzenoid
Vinylogous halide
Vinylogous amide
Secondary alcohol
1,2-aminoalcohol
Ketone
Secondary amine
Azacycle
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Amine
Hydrocarbon derivative
Organohalogen compound
Alcohol
Organochloride
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen 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	4.93	ChemAxon
pKa (Strongest Acidic)	13.25	ChemAxon
pKa (Strongest Basic)	0.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	124.5 m³·mol⁻¹	ChemAxon
Polarizability	47.82 Å³	ChemAxon
Number of Rings	6	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

74076505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione (NP0225405)

MOL for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

3D MOL for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

3D SDF for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

3D-SDF for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

PDB for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

3D PDB for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

SMILES for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

INCHI for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

Structure for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)

3D Structure for NP0225405 (4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁸,¹³]pentacosa-2,4,7,9,11,13,15,18-octaene-6,17-dione)