NP-MRD: Showing NP-Card for 8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione (NP0162176)

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Record Information

Version

2.0

Created at

2022-09-02 20:31:28 UTC

Updated at

2022-09-02 20:31:28 UTC

NP-MRD ID

NP0162176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione

Description

8,9,23,24-Tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]Nonacosa-5(14),7(12),8,10,19(28),20(25),21,23-octaene-13,27-dione belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. 8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione is found in Vepris louisii. 8,9,23,24-Tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]Nonacosa-5(14),7(12),8,10,19(28),20(25),21,23-octaene-13,27-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506312D          

 44 50  0  0  0  0            999 V2000
   -1.5357   -2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -3.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -3.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -3.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5893   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161506312D          

 44 50  0  0  0  0            999 V2000
   -1.5357   -2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1761   -3.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -4.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -4.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -3.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -3.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609   -4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3576   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -3.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7382   -3.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126   -2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0998   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192   -1.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -2.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -2.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -2.1269    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  2  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  2  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(=O)C3=C(OC(C)(C)C4C3CC3(C)CC4C4=C(O3)C3=CC=C(OC)C(OC)=C3N(C)C4=O)N(C)C2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N2O8/c1-33(2)24-18(22-27(37)16-10-12-20(39-6)29(41-8)25(16)36(5)32(22)44-33)14-34(3)15-19(24)23-28(43-34)17-11-13-21(40-7)30(42-9)26(17)35(4)31(23)38/h10-13,18-19,24H,14-15H2,1-9H3

> <INCHI_KEY>
DKVZWAZZZIUTSY-UHFFFAOYSA-N

> <FORMULA>
C34H38N2O8

> <MOLECULAR_WEIGHT>
602.684

> <EXACT_MASS>
602.262816192

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.06678350418312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.107758022333334

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21464465551248024

> <JCHEM_POLAR_SURFACE_AREA>
96.0

> <JCHEM_REFRACTIVITY>
174.82599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.867  -5.303   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.098  -6.638   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.558  -6.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.211  -7.973   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.751  -7.975   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.522  -6.642   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.062  -6.643   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.831  -7.978   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.833  -5.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.065  -3.976   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.836  -2.643   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.376  -2.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.110  -1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.823  -2.119   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.145  -3.979   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.373  -5.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.771  -6.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.104  -7.571   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.901  -9.097   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.869  -5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.632  -3.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.965  -4.353   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.363  -5.841   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.591  -7.174   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.850  -6.241   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.247  -7.728   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.734  -8.128   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.824  -7.040   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.311  -7.440   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.401  -6.352   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.427  -5.553   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.517  -4.465   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.120  -2.977   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.940  -5.153   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      12.543  -3.665   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.632  -2.577   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.055  -3.265   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.658  -1.777   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       2.525  -3.975   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.756  -2.640   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.753  -5.307   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.213  -5.306   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.555  -3.972   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.095  -3.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   21                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   18                                                       
CONECT   25   23   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   25   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   22   38                                                  
CONECT   38   37                                                            
CONECT   39   10   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    6   42                                                  
CONECT   42   41    3   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈N₂O₈

Average Mass

602.6840 Da

Monoisotopic Mass

602.26282 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(=O)C3=C(OC(C)(C)C4C3CC3(C)CC4C4=C(O3)C3=CC=C(OC)C(OC)=C3N(C)C4=O)N(C)C2=C1OC

InChI Identifier

InChI=1S/C34H38N2O8/c1-33(2)24-18(22-27(37)16-10-12-20(39-6)29(41-8)25(16)36(5)32(22)44-33)14-34(3)15-19(24)23-28(43-34)17-11-13-21(40-7)30(42-9)26(17)35(4)31(23)38/h10-13,18-19,24H,14-15H2,1-9H3

InChI Key

DKVZWAZZZIUTSY-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
Vepris louisii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Dihydroquinolone
Dihydroquinoline
Pyranopyridine
Anisole
Phenol ether
Alkyl aryl ether
Pyridinone
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous ester
Vinylogous amide
Lactam
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	3.34	ALOGPS
logP	3.11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-0.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	174.83 m³·mol⁻¹	ChemAxon
Polarizability	65.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

13970996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione (NP0162176)

MOL for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

3D MOL for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

3D SDF for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

3D-SDF for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

PDB for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

3D PDB for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

SMILES for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

INCHI for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

Structure for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)

3D Structure for NP0162176 (8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione)