NP-MRD: Showing NP-Card for {24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid (NP0223204)

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Record Information

Version

1.0

Created at

2022-09-06 01:14:02 UTC

Updated at

2022-09-06 01:14:02 UTC

NP-MRD ID

NP0223204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid

Description

[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine-14-aceticacid, 13,14-dihydro-13-methyl-, (+)- belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. {24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid is found in Corydalis incisa, Corydalis solida and Macleaya microcarpa. [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine-14-aceticacid, 13,14-dihydro-13-methyl-, (+)- is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191517392D          

 29 34  0  0  0  0            999 V2000
    8.1844   -3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -2.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170   -4.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   -2.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.7560    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 17 29  1  0  0  0  0
M  END


  Mrv1533004191517392D          

 29 34  0  0  0  0            999 V2000
    8.1844   -3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -2.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170   -4.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   -2.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.7560    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(CC(O)=O)C2=C3OCOC3=CC=C2C2=CC=C3C=C4OCOC4=CC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H17NO6/c1-23-15(8-19(24)25)20-12(4-5-16-22(20)29-10-26-16)13-3-2-11-6-17-18(28-9-27-17)7-14(11)21(13)23/h2-7,15H,8-10H2,1H3,(H,24,25)

> <INCHI_KEY>
MLIRCDHFNFQJJZ-UHFFFAOYSA-N

> <FORMULA>
C22H17NO6

> <MOLECULAR_WEIGHT>
391.379

> <EXACT_MASS>
391.105587271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17896048211099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1,3,8,10,12,14,16,21-octaen-23-yl}acetic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.490449144666667

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802736731154745

> <JCHEM_PKA_STRONGEST_BASIC>
1.5083943029250018

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000002

> <JCHEM_REFRACTIVITY>
102.61560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1,3,8,10,12,14,16,21-octaen-23-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      15.277  -5.926   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      14.354  -4.694   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      12.825  -4.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.220  -6.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.144  -7.526   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.672  -7.342   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.538  -8.943   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.901  -3.646   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.372  -3.830   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.485  -5.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.014  -4.636   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.991  -3.096   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.448  -2.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.053  -1.182   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.582  -0.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.506  -2.230   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.035  -2.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.640  -0.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.169  -0.446   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.093  -1.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.622  -1.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.545  -2.726   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.079  -2.863   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.422  -4.365   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.100  -5.155   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.940  -4.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.411  -4.326   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.488  -3.094   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.959  -3.278   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   20   29                                                  
CONECT   29   28    2   17                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₇NO₆

Average Mass

391.3790 Da

Monoisotopic Mass

391.10559 Da

IUPAC Name

2-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1,3,8,10,12,14,16,21-octaen-23-yl}acetic acid

Traditional Name

{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1,3,8,10,12,14,16,21-octaen-23-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CN1C(CC(O)=O)C2=C3OCOC3=CC=C2C2=CC=C3C=C4OCOC4=CC3=C12

InChI Identifier

InChI=1S/C22H17NO6/c1-23-15(8-19(24)25)20-12(4-5-16-22(20)29-10-26-16)13-3-2-11-6-17-18(28-9-27-17)7-14(11)21(13)23/h2-7,15H,8-10H2,1H3,(H,24,25)

InChI Key

MLIRCDHFNFQJJZ-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
Corydalis incisa	LOTUS Database	35616633
Corydalis solida	LOTUS Database	35616633
Macleaya microcarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Dihydrobenzophenanthridine alkaloids

Direct Parent

Dihydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Dihydrobenzophenanthridine alkaloid skeleton
Benzoquinoline
Phenanthridine
Naphthalene
Quinoline
Benzodioxole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Amino acid or derivatives
Amino acid
Tertiary amine
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
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	3.09	ALOGPS
logP	3.49	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	1.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.62 m³·mol⁻¹	ChemAxon
Polarizability	40.18 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

10430523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid (NP0223204)

MOL for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

3D MOL for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

3D SDF for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

3D-SDF for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

PDB for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

3D PDB for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

SMILES for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

INCHI for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

Structure for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)

3D Structure for NP0223204 ({24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-yl}acetic acid)