NP-MRD: Showing NP-Card for 4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol (NP0322490)

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Record Information

Version

2.0

Created at

2022-09-12 01:17:19 UTC

Updated at

2022-09-12 01:17:19 UTC

NP-MRD ID

NP0322490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol

Description

4-(Dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]Nonacosa-8(13),9,11,14,16,19,21,23,25,27-decaene-11,16-diol belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. 4-(Dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]Nonacosa-8(13),9,11,14,16,19,21,23,25,27-decaene-11,16-diol is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171517372D          

 37 44  0  0  0  0            999 V2000
    0.5738    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    3.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5099    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 17 34  2  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END


  Mrv1533004171517372D          

 37 44  0  0  0  0            999 V2000
    0.5738    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    3.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5099    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 17 34  2  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(CC2OC1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC(O)=CC=C4N21)C1=C3CNC1=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N4O4/c1-29-27(36-4)20(31(2)3)12-21(37-29)32-18-10-9-14(34)11-16(18)23-24-17(13-30-28(24)35)22-15-7-5-6-8-19(15)33(29)26(22)25(23)32/h5-11,20-21,27,34H,12-13H2,1-4H3,(H,30,35)

> <INCHI_KEY>
LVLYMBVESGUOQC-UHFFFAOYSA-N

> <FORMULA>
C29H28N4O4

> <MOLECULAR_WEIGHT>
496.567

> <EXACT_MASS>
496.211055398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.125161665850165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dimethylamino)-11-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaen-16-one

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.538708941125979

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.631484265171014

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.515264321051776

> <JCHEM_PKA_STRONGEST_BASIC>
8.886112721887358

> <JCHEM_POLAR_SURFACE_AREA>
80.89

> <JCHEM_REFRACTIVITY>
139.64769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethylamino)-11-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaen-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.071   0.570   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.335  -0.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.729   0.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.999  -0.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.411   0.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.195   2.043   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.269   1.921   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.034   9.039   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.989   9.527   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.380   6.900   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.886  -2.148   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.160  -3.014   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.500  -2.818   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   18   24                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31    6   33                                                  
CONECT   33   32   24   34                                                  
CONECT   34   33   10   17                                                  
CONECT   35    4   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₈N₄O₄

Average Mass

496.5670 Da

Monoisotopic Mass

496.21106 Da

IUPAC Name

4-(dimethylamino)-11-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaen-16-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(CC2OC1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC(O)=CC=C4N21)C1=C3CNC1=O)N(C)C

InChI Identifier

InChI=1S/C29H28N4O4/c1-29-27(36-4)20(31(2)3)12-21(37-29)32-18-10-9-14(34)11-16(18)23-24-17(13-30-28(24)35)22-15-7-5-6-8-19(15)33(29)26(22)25(23)32/h5-11,20-21,27,34H,12-13H2,1-4H3,(H,30,35)

InChI Key

LVLYMBVESGUOQC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Hydroxyindole
Isoindolone
Indole
Isoindoline
Isoindole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Lactam
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Amine
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen 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	3.66	ALOGPS
logP	3.54	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.65 m³·mol⁻¹	ChemAxon
Polarizability	54.13 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

73837168

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol (NP0322490)

MOL for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

3D MOL for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

3D SDF for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

3D-SDF for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

PDB for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

3D PDB for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

SMILES for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

INCHI for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

Structure for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)

3D Structure for NP0322490 (4-(dimethylamino)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaene-11,16-diol)