NP-MRD: Showing NP-Card for (7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone (NP0149204)

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Record Information

Version

2.0

Created at

2022-09-02 05:03:23 UTC

Updated at

2022-09-02 05:03:23 UTC

NP-MRD ID

NP0149204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207032D          

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M  END

     RDKit          3D

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 16 66  1  1
 17 67  1  0
 18 68  1  0
 18 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  1
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  6
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  1
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
M  END


  Mrv1652309022207032D          

 51 53  0  0  0  0            999 V2000
    4.7357   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -0.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8698    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7625   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2107   -1.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -2.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -3.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557   -3.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518   -4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919   -5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -5.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405   -6.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980   -7.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -6.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -6.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -6.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -7.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -6.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -5.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -4.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -4.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -4.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -3.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -3.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -1.0062    0.0000 O   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  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 25 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  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
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0149204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2N=C(O)\C=C/C=C\C=C/C(C)C(O)CC(=O)\C(C)=C/CC(O)\C=C/C(C)C(O)C(C)\C=C(C)/C(=O)C3=C(O)C(C)=CC(C2=O)=C3C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18-

> <INCHI_KEY>
LTHCNGAEDWPRCS-XJFGOWIKSA-N

> <FORMULA>
C40H47NO10

> <MOLECULAR_WEIGHT>
701.813

> <EXACT_MASS>
701.319996717

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.99660255693966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,12E,16E,22E,24Z,26E)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.249783049333335

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.878266450899369

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.048560742551027

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1213203353663691

> <JCHEM_POLAR_SURFACE_AREA>
191.01999999999998

> <JCHEM_REFRACTIVITY>
203.68630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,12E,16E,22E,24Z,26E)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.840  -4.640   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.809  -3.495   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.303  -3.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.260  -2.654   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.176  -1.351   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.334  -0.301   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.401   0.924   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.666   0.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.162   1.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.761   1.068   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.274   0.749   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.690   0.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.937  -0.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.924  -2.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.223  -1.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.610  -3.517   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.060  -2.998   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.973  -5.053   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.986  -6.631   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.517  -6.791   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.643  -8.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.101  -8.684   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.972  -9.612   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.031 -10.832   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.822 -11.844   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.676 -13.125   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.439 -12.562   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.923 -12.966   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.377 -13.033   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.278 -14.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.834 -12.764   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.407 -14.244   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.390 -12.173   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.651 -13.524   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.107 -11.271   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.088 -10.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.780 -10.921   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.489  -8.660   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.904  -8.052   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.844  -7.210   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.299  -7.522   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.819  -8.985   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.264  -6.383   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.240  -6.711   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.735  -4.908   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.240  -4.517   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.312  -5.674   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.834  -5.272   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.894  -6.389   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.717  -3.010   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.672  -1.878   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   47                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   40   48                                                  
CONECT   48   47    3   49                                                  
CONECT   49   48                                                            
CONECT   50   46    4   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₇NO₁₀

Average Mass

701.8130 Da

Monoisotopic Mass

701.32000 Da

IUPAC Name

(7Z,12E,16E,22E,24Z,26E)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone

Traditional Name

(7Z,12E,16E,22E,24Z,26E)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone

CAS Registry Number

Not Available

SMILES

COC1=C2N=C(O)\C=C/C=C\C=C/C(C)C(O)CC(=O)\C(C)=C/CC(O)\C=C/C(C)C(O)C(C)\C=C(C)/C(=O)C3=C(O)C(C)=CC(C2=O)=C3C1=O

InChI Identifier

InChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18-

InChI Key

LTHCNGAEDWPRCS-XJFGOWIKSA-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

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	4.06	ALOGPS
logP	5.25	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	5.05	ChemAxon
pKa (Strongest Basic)	-0.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	203.69 m³·mol⁻¹	ChemAxon
Polarizability	75 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone (NP0149204)

MOL for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D MOL for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D SDF for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D-SDF for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

PDB for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D PDB for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

SMILES for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

INCHI for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

Structure for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D Structure for NP0149204 ((7z,12e,16e,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)