NP-MRD: Showing NP-Card for (11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol (NP0183918)

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Record Information

Version

2.0

Created at

2022-09-03 22:54:51 UTC

Updated at

2022-09-03 22:54:51 UTC

NP-MRD ID

NP0183918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol

Description

(+)-Fastrine 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 (+)-Fastrine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200542D          

 48 54  0  0  1  0            999 V2000
   13.8005    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0110    0.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5943    1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3833    1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9872    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4458   -0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5381   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464    0.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9964    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    2.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7148    3.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7057    2.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2484   -0.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  6  0  0  0
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  6 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 20 47  1  6  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042200542D          

 48 54  0  0  1  0            999 V2000
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   13.0110    0.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5943    1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3833    1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9872    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4458   -0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5381   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464    0.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9964    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    2.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    2.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    3.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    2.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869    3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6141    2.7623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9121    3.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3811    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243    3.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2612    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -0.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793   -1.2160    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 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  2  0  0  0  0
 13 18  1  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 28 31  2  0  0  0  0
 21 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
  7 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 44  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 20 47  1  6  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C3[C@H](CC4=CC=C(OC5=C(OC)C(OC)=C(O)C6=C5[C@H](CC5=CC=C(OC3=C1OC)C=C5)N(C)CC6)C=C4)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O8/c1-39-17-15-25-29-27(39)19-21-7-11-24(12-8-21)48-34-30-26(32(42)36(44-4)38(34)46-6)16-18-40(2)28(30)20-22-9-13-23(14-10-22)47-33(29)37(45-5)35(43-3)31(25)41/h7-14,27-28,41-42H,15-20H2,1-6H3/t27-,28-/m0/s1

> <INCHI_KEY>
JRVSLEBTBFYZNX-NSOVKSMOSA-N

> <FORMULA>
C38H42N2O8

> <MOLECULAR_WEIGHT>
654.76

> <EXACT_MASS>
654.29411632

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.78588370036073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S,26S)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{11,36}.0^{26,33}]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol

> <JCHEM_LOGP>
5.871131991333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.629567340288867

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028576841408448

> <JCHEM_PKA_STRONGEST_BASIC>
7.71993502810967

> <JCHEM_POLAR_SURFACE_AREA>
102.32000000000001

> <JCHEM_REFRACTIVITY>
184.07639999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11S,26S)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{11,36}.0^{26,33}]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-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      25.761   1.097   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.287   0.650   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.163   1.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.509   3.209   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      24.982   3.659   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.376   4.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.840   3.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.502   2.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.687   1.259   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.365  -0.247   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.509  -1.279   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.516   0.987   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.410  -0.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.396   0.983   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.874   0.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.254  -0.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.255  -1.891   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.805  -1.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.764  -0.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.220   0.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.193   1.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.657   1.271   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.524   2.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.051   1.880   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.870   3.837   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.746   4.890   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.272   4.443   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.346   4.281   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.668   5.787   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.133   6.261   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.530   3.257   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.517   4.552   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.623   5.732   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.228   7.196   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.778   7.430   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.779   6.211   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.159   4.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.637   4.557   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.269   5.636   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.813   5.156   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      20.369   6.631   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      19.378   7.809   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.885   6.919   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.888   5.746   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.145  -0.207   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.148  -1.380   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      11.664  -1.091   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      12.655  -2.270   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   44                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   21   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    7   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43    6                                                       
CONECT   45   22   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   20   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₈

Average Mass

654.7600 Da

Monoisotopic Mass

654.29412 Da

IUPAC Name

(11S,26S)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{11,36}.0^{26,33}]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C3[C@H](CC4=CC=C(OC5=C(OC)C(OC)=C(O)C6=C5[C@H](CC5=CC=C(OC3=C1OC)C=C5)N(C)CC6)C=C4)N(C)CC2

InChI Identifier

InChI=1S/C38H42N2O8/c1-39-17-15-25-29-27(39)19-21-7-11-24(12-8-21)48-34-30-26(32(42)36(44-4)38(34)46-6)16-18-40(2)28(30)20-22-9-13-23(14-10-22)47-33(29)37(45-5)35(43-3)31(25)41/h7-14,27-28,41-42H,15-20H2,1-6H3/t27-,28-/m0/s1

InChI Key

JRVSLEBTBFYZNX-NSOVKSMOSA-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
Tetrahydroisoquinoline
Phenol ether
Anisole
Aralkylamine
Alkyl aryl ether
Phenol
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
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	5.87	ChemAxon
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	184.08 m³·mol⁻¹	ChemAxon
Polarizability	69.79 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

8874810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10699469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol (NP0183918)

MOL for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

3D MOL for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

3D SDF for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

3D-SDF for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

PDB for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

3D PDB for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

SMILES for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

INCHI for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

Structure for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)

3D Structure for NP0183918 ((11s,26s)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaene-6,21-diol)