NP-MRD: Showing NP-Card for 10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol (NP0198942)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 17:29:28 UTC

Updated at

2022-09-04 17:29:28 UTC

NP-MRD ID

NP0198942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol

Description

10,25-Dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]Heptatriaconta-1(30),3,5,8(35),9,11,18,20,24,26,31,33,36-tridecaene-9,32-diol belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on 10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]Heptatriaconta-1(30),3,5,8(35),9,11,18,20,24,26,31,33,36-tridecaene-9,32-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219292D          

 44 50  0  0  0  0            999 V2000
   11.8669   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0686    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4304    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2007    2.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0569    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876    0.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    2.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    5.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    6.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    6.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542    3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535    3.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    5.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868    6.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3740    4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026    5.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106    6.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    4.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0756    3.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0221    4.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876    2.7915    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 18 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
    8.3184    2.6593   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344    3.1490   -0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.3729   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    1.0616   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.3132   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.8226   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    2.1391   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    2.8783   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    4.2230    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    2.7511   -0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6487    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    2.3417    1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    2.2509    2.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    2.4752    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    2.7852    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    2.8607   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    2.4536    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    1.7140    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    2.5725    0.8940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    2.4291    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270    1.0355   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    0.0550    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8897   -1.2350    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -2.2680    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468   -3.5388    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257   -3.6659   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -2.1171    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -0.8174    1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.7894    2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    0.2623    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.3494    1.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -4.2109    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -3.4250    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -3.0316   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -2.2807   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -1.9106    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -2.3027    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -3.0581    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.1119    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -0.1257   -0.9673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7657   -0.8275   -2.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.0788   -3.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -1.7214   -2.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -1.0982   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    2.1785   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092    3.5448   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    1.9920   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    0.6715   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    4.6477    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    2.1269    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    1.9789    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    3.0188   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    3.1155   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881    3.4946    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    1.9881    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    3.0254    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366    2.9536   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672    0.7912   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4161    0.8330    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183   -1.3639   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7015   -3.2815   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008   -4.7145   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094   -3.0541   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.3736    2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -5.0642    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -4.8759    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -3.1910   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -2.1071   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -2.1624    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -3.2390    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -0.4125    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -1.7668    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    0.3652   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -0.4847   -4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.9414   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    0.4112   -3.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -2.0029   -3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492   -2.7213   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.0005   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835   -1.7105   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 40  1  0
 40 39  1  0
 39 36  1  0
 36 35  2  0
 35 34  1  0
 34 33  2  0
 33 32  1  0
 32 31  1  0
 31 27  1  0
 27 24  2  0
 24 25  1  0
 25 26  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  7  1  0
  7  8  2  0
  8  9  1  0
 11 16  1  0
 16 15  2  0
 18 30  1  0
 30 28  2  0
 28 29  1  0
 33 38  1  0
 38 37  2  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  8  3  1  0
 44  5  1  0
  7  6  1  0
 37 36  1  0
 28 27  1  0
 30 22  1  0
 15 14  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
 40 73  1  6
 39 71  1  0
 39 72  1  0
 35 68  1  0
 34 67  1  0
 32 65  1  0
 32 66  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 23 60  1  0
 21 58  1  0
 21 59  1  0
 20 56  1  0
 20 57  1  0
 17 54  1  0
 17 55  1  0
 13 51  1  0
 12 50  1  0
  9 49  1  0
 16 53  1  0
 15 52  1  0
 29 64  1  0
 38 70  1  0
 37 69  1  0
 42 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
 43 78  1  0
 44 79  1  0
 44 80  1  0
M  END


  Mrv1652309042219292D          

 44 50  0  0  0  0            999 V2000
   11.8669   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0686    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4304    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2007    2.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077    2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0569    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876    0.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    2.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    5.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    6.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    6.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542    3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535    3.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    5.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868    6.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3740    4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026    5.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106    6.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    4.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0756    3.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0221    4.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876    2.7915    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 18 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C(CC4=CC=C(COC5=C(OC)C=C6CCN=C(CC7=CC=C(OC3=C1O)C=C7)C6=C5O)C=C4)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O6/c1-38-15-13-25-18-29(41-2)33(39)36-32(25)28(38)17-22-4-6-23(7-5-22)20-43-35-30(42-3)19-24-12-14-37-27(31(24)34(35)40)16-21-8-10-26(44-36)11-9-21/h4-11,18-19,28,39-40H,12-17,20H2,1-3H3

> <INCHI_KEY>
PNKSXBKHHQUCIY-UHFFFAOYSA-N

> <FORMULA>
C36H36N2O6

> <MOLECULAR_WEIGHT>
592.692

> <EXACT_MASS>
592.257336887

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.1740926301103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{18,21}.1^{8,12}.0^{27,31}.0^{16,35}]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol

> <JCHEM_LOGP>
5.62359803699103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.59717327946279

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.002555953695708

> <JCHEM_PKA_STRONGEST_BASIC>
7.712052799559782

> <JCHEM_POLAR_SURFACE_AREA>
92.98

> <JCHEM_REFRACTIVITY>
170.48299999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{18,21}.1^{8,12}.0^{27,31}.0^{16,35}]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol

> <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      22.152  -0.121   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.661   0.267   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      20.253   1.752   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.337   2.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.908   4.351   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.428   4.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.303   3.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.773   2.140   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.710   1.025   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.807   2.931   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.338   2.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.888   3.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.400   4.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.234   3.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.689   1.561   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.200   1.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.010   4.149   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.727   5.158   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.399   4.315   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.997   4.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.885   6.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.169   7.401   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.914   8.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.128   9.913   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.855  11.428   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.406  11.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.621   9.426   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.795   7.851   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.235   7.305   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.620   6.787   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.800  10.546   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.229  11.323   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.818  11.167   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.768   9.616   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.049   8.731   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.498   9.317   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.551  10.921   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.260  11.828   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.340   7.899   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.339   6.560   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      20.674   7.407   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      20.575   8.944   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.080   6.753   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.190   5.211   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   18                                                  
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36   40                                                       
CONECT   40   39    6   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43    5                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆N₂O₆

Average Mass

592.6920 Da

Monoisotopic Mass

592.25734 Da

IUPAC Name

10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{18,21}.1^{8,12}.0^{27,31}.0^{16,35}]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol

Traditional Name

10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{18,21}.1^{8,12}.0^{27,31}.0^{16,35}]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C(CC4=CC=C(COC5=C(OC)C=C6CCN=C(CC7=CC=C(OC3=C1O)C=C7)C6=C5O)C=C4)N(C)CC2

InChI Identifier

InChI=1S/C36H36N2O6/c1-38-15-13-25-18-29(41-2)33(39)36-32(25)28(38)17-22-4-6-23(7-5-22)20-43-35-30(42-3)19-24-12-14-37-27(31(24)34(35)40)16-21-8-10-26(44-36)11-9-21/h4-11,18-19,28,39-40H,12-17,20H2,1-3H3

InChI Key

PNKSXBKHHQUCIY-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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Dihydroisoquinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ketimine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organonitrogen compound
Imine
Organopnictogen compound
Amine
Organic nitrogen 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	5.62	ChemAxon
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	170.48 m³·mol⁻¹	ChemAxon
Polarizability	64.17 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

10196938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135760676

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol (NP0198942)

MOL for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

3D MOL for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

3D SDF for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

3D-SDF for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

PDB for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

3D PDB for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

SMILES for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

INCHI for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

Structure for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)

3D Structure for NP0198942 (10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2¹⁸,²¹.1⁸,¹².0²⁷,³¹.0¹⁶,³⁵]heptatriaconta-1(30),3,5,8,10,12(35),18,20,24,26,31,33,36-tridecaene-9,32-diol)