NP-MRD: Showing NP-Card for (3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene (NP0190607)

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Record Information

Version

2.0

Created at

2022-09-04 07:18:42 UTC

Updated at

2022-09-04 07:18:42 UTC

NP-MRD ID

NP0190607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209182D          

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M  END

     RDKit          3D

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  7 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
M  END


  Mrv1652309042209182D          

 49 56  0  0  1  0            999 V2000
   -2.3960   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5312   -0.3359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3587   -0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -1.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9977   -2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -3.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -2.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    1.9296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3366    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    1.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    1.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    0.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    1.5010    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 19 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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 29 48  1  1  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C[C@H]3[C@H]4C=C(OC)C(OC)=C(OC5=C6OCOC6=C(OC)C6=C5[C@H](CC5=CC=C(OC1=C2)C=C5)N(C)CC6)[C@H]4CCN3C

> <INCHI_IDENTIFIER>
InChI=1S/C39H44N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,25,27-29H,13-18,21H2,1-6H3/t25-,27-,28?,29-/m0/s1

> <INCHI_KEY>
ISAXWGJWRBVOKL-PUXDUVCNSA-N

> <FORMULA>
C39H44N2O8

> <MOLECULAR_WEIGHT>
668.787

> <EXACT_MASS>
668.309766385

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.3445880100348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,20S,21S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1^{3,7}.1^{27,31}.0^{9,13}.0^{16,21}.0^{20,25}.0^{14,39}]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene

> <JCHEM_LOGP>
4.295128851666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.026646073965116

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
189.10349999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,20S,21S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1^{3,7}.1^{27,31}.0^{9,13}.0^{16,21}.0^{20,25}.0^{14,39}]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.473  -1.242   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.543  -0.014   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.015  -0.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.398  -1.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.144  -1.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.992  -0.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.536  -0.793   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.320  -2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.469  -3.317   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.220  -4.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.933  -3.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.862  -4.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.491  -5.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.848  -6.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.320  -7.146   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.481  -6.111   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.916  -6.670   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.150  -8.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.322  -4.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.784  -4.168   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.510  -3.389   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.471  -2.018   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.813  -1.088   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.698   0.498   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.373   1.384   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.271   0.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.141  -1.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.796   3.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.037   3.602   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.362   3.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.263   1.711   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.231   0.692   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.551  -0.814   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.015  -1.290   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.814   1.226   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.480   2.730   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.763   3.646   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.919   2.173   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.420   1.127   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.067   1.033   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.706   2.434   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.239   2.581   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.052   2.877   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.667   1.465   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.487   0.445   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.186   0.546   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.537   1.127   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       6.952   2.497   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       8.461   2.802   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19   13                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   48                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   45                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   30   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    6   40                                                  
CONECT   40   39    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   36   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   35                                                       
CONECT   46   31   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   29   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄N₂O₈

Average Mass

668.7870 Da

Monoisotopic Mass

668.30977 Da

IUPAC Name

(3S,20S,21S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1^{3,7}.1^{27,31}.0^{9,13}.0^{16,21}.0^{20,25}.0^{14,39}]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C[C@H]3[C@H]4C=C(OC)C(OC)=C(OC5=C6OCOC6=C(OC)C6=C5[C@H](CC5=CC=C(OC1=C2)C=C5)N(C)CC6)[C@H]4CCN3C

InChI Identifier

InChI=1S/C39H44N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,25,27-29H,13-18,21H2,1-6H3/t25-,27-,28?,29-/m0/s1

InChI Key

ISAXWGJWRBVOKL-PUXDUVCNSA-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
Thalictrum foetidum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.3	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	189.1 m³·mol⁻¹	ChemAxon
Polarizability	71.34 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene (NP0190607)

MOL for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

3D MOL for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

3D SDF for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

3D-SDF for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

PDB for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

3D PDB for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

SMILES for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

INCHI for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

Structure for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)

3D Structure for NP0190607 ((3s,20s,21s,25s)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.1³,⁷.1²⁷,³¹.0⁹,¹³.0¹⁶,²¹.0²⁰,²⁵.0¹⁴,³⁹]nonatriaconta-1(35),7(39),8,13,16,18,27,29,31(38),33,36-undecaene)