NP-MRD: Showing NP-Card for 14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione (NP0229744)

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Record Information

Version

2.0

Created at

2022-09-06 09:56:08 UTC

Updated at

2022-09-06 09:56:08 UTC

NP-MRD ID

NP0229744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione

Description

14,14,21,21-Tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]Hexacosa-1(15),8,12,17(26),18(23),19,24-heptaene-4,10-dione belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on 14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]Hexacosa-1(15),8,12,17(26),18(23),19,24-heptaene-4,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211562D          

 32 37  0  0  0  0            999 V2000
   11.8636    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0711    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4342    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -1.0397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3921   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5654   -2.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    0.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046    1.2328    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 15  1  4  0  0  0
 18 19  2  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
  7 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

     RDKit          3D

 59 64  0  0  0  0  0  0  0  0999 V2000
    6.2982    1.3286   -2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    0.9411   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    1.1026    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681   -0.4721   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.8658   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    0.0812   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    1.4185    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    2.3331    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    1.9236    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2565   -0.1581    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.4793    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -1.5598    0.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -0.3093    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -2.7916    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -3.5047   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -3.7037    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -2.7553    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.8919    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -0.5759    0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -0.4795    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -1.5360    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    0.8306   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    1.1290   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7639    2.5743   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    3.1699   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    1.9919   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    1.8597    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4385    0.5920    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7496    0.7412   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    1.0172   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    0.4077    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1202   -1.2432   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727   -1.9077   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    3.3733    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    2.6101    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -2.4190   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -3.1113   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -4.5864   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -3.3913   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -3.1491    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -4.1452    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -4.5211    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -3.6905    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -2.3200    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030    0.3871   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173    2.8744   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4813    2.9537    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    3.6771   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    3.8215    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    0.4375   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062211562D          

 32 37  0  0  0  0            999 V2000
   11.8636    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0711    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4342    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -1.0397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3921   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5654   -2.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7537   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    0.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046    1.2328    0.0000 O   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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M  END
> <DATABASE_ID>
NP0229744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC=C3C4=C(NC3=C2C=C1)C(C)(C)C=CN1C(C4)C(=O)N2CCC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N3O3/c1-25(2)11-13-29-19(24(31)28-12-5-6-18(28)23(29)30)14-17-15-7-8-20-16(21(15)27-22(17)25)9-10-26(3,4)32-20/h6-11,13,19,27H,5,12,14H2,1-4H3

> <INCHI_KEY>
QYOAOUSBEQVWNW-UHFFFAOYSA-N

> <FORMULA>
C26H27N3O3

> <MOLECULAR_WEIGHT>
429.52

> <EXACT_MASS>
429.205241741

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.19629091566986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0^{3,11}.0^{5,9}.0^{17,26}.0^{18,23}]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione

> <JCHEM_LOGP>
2.902451582333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.312787210268429

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6563279272527307

> <JCHEM_POLAR_SURFACE_AREA>
65.64

> <JCHEM_REFRACTIVITY>
125.75289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0^{3,11}.0^{5,9}.0^{17,26}.0^{18,23}]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-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      22.145   0.966   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.666   1.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.344   2.776   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.502  -0.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.094  -0.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.850   0.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.014   1.678   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.770   2.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.362   1.962   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.198   0.431   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.950  -0.472   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.423  -1.938   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.963  -1.941   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.442  -0.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.721  -3.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.227  -3.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.799  -4.847   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.255  -3.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.885  -3.080   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.412  -1.614   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.874  -1.692   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.172  -3.062   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.037  -0.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.517  -0.154   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.279   1.367   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.653   2.063   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.739   0.972   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.277   1.050   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.979   2.421   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.114  -0.243   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.579   0.230   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.422   2.301   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   32                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   31                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6   10                                                  
CONECT   15   12   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   20   31                                                  
CONECT   31   30   11                                                       
CONECT   32    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇N₃O₃

Average Mass

429.5200 Da

Monoisotopic Mass

429.20524 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC=C3C4=C(NC3=C2C=C1)C(C)(C)C=CN1C(C4)C(=O)N2CCC=C2C1=O

InChI Identifier

InChI=1S/C26H27N3O3/c1-25(2)11-13-29-19(24(31)28-12-5-6-18(28)23(29)30)14-17-15-7-8-20-16(21(15)27-22(17)25)9-10-26(3,4)32-20/h6-11,13,19,27H,5,12,14H2,1-4H3

InChI Key

QYOAOUSBEQVWNW-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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
Alkyl aryl ether
Benzenoid
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrroline
Pyrrole
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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

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

162924162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione (NP0229744)

MOL for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

3D MOL for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

3D SDF for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

3D-SDF for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

PDB for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

3D PDB for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

SMILES for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

INCHI for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

Structure for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)

3D Structure for NP0229744 (14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0³,¹¹.0⁵,⁹.0¹⁷,²⁶.0¹⁸,²³]hexacosa-1(15),8,12,17,19,23,25-heptaene-4,10-dione)