NP-MRD: Showing NP-Card for 2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate (NP0224999)

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Record Information

Version

2.0

Created at

2022-09-06 03:35:30 UTC

Updated at

2022-09-06 03:35:30 UTC

NP-MRD ID

NP0224999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate is found in Tolypothrix nodosa. 2-[14-(3,5-Dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]Tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500572D          

 51 57  0  0  0  0            999 V2000
   -4.2969   -2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -2.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -3.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -3.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123   -4.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5165    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8449    1.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 12 29  1  0  0  0  0
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 10 30  1  0  0  0  0
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 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
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 22 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 37 44  1  0  0  0  0
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 46 48  1  0  0  0  0
 35 49  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  2  0  0  0  0
 18 51  1  0  0  0  0
 14 51  1  0  0  0  0
M  END

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
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 29 31  2  0
 43 83  1  0
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  8 59  1  0
  6 56  1  0
  6 57  1  0
  5 55  1  6
  1 52  1  0
  1 53  1  0
  1 54  1  0
M  END


  Mrv1533004171500572D          

 51 57  0  0  0  0            999 V2000
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    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    4.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    3.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    4.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    5.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    4.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 28 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 35 49  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  2  0  0  0  0
 18 51  1  0  0  0  0
 14 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(C(O)CC1O)C1(C)C(=O)C2=N\C\1=C/C1=CC(C)=C(N1)\C=C1/N=C(/C=C3\N/C(/C=C3C)=C\2)C(C)(C2OC(C)C(O)CC2OC(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N4O9/c1-16-9-22-11-31-37(6,35-29(46)14-27(44)18(3)49-35)33(47)25(41-31)10-21-8-17(2)24(39-21)13-32-38(7,34(48)26(42-32)12-23(16)40-22)36-30(51-20(5)43)15-28(45)19(4)50-36/h8-13,18-19,27-30,35-36,39-40,44-46H,14-15H2,1-7H3/b21-10-,22-11-,23-12-,24-13-,25-10-,26-12-,31-11-,32-13-

> <INCHI_KEY>
LXLDOKHNFJEFAC-HVBSWQQVSA-N

> <FORMULA>
C38H44N4O9

> <MOLECULAR_WEIGHT>
700.789

> <EXACT_MASS>
700.310829013

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.76627050278489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.4050000203333357

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.0825469365662

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.59806636861703

> <JCHEM_PKA_STRONGEST_BASIC>
1.174578114444895

> <JCHEM_POLAR_SURFACE_AREA>
196.95

> <JCHEM_REFRACTIVITY>
183.3191

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -8.021  -4.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.574  -5.298   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.394  -4.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.947  -4.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.681  -6.355   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.235  -6.884   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.862  -7.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.309  -6.815   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.490  -7.804   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.897  -5.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.332  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.898   5.138   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.932   4.826   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.373   4.283   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.564   5.260   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.005   4.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.314   6.779   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.505   7.756   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.873   7.322   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.682   6.346   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.241   6.889   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.991   8.408   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.181   9.385   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.549   8.951   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.310   3.057   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   51                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   49                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   12                                                       
CONECT   30   28   10   31                                                  
CONECT   31   30                                                            
CONECT   32   26   33                                                       
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
CONECT   35   22   36   37   49                                             
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   37   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   35   20   50                                                  
CONECT   50   49                                                            
CONECT   51   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
2-[14-(3,5-Dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetic acid	Generator
2-[14-(3,5-Dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₈H₄₄N₄O₉

Average Mass

700.7890 Da

Monoisotopic Mass

700.31083 Da

IUPAC Name

2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(C(O)CC1O)C1(C)C(=O)C2=N\C\1=C/C1=CC(C)=C(N1)\C=C1/N=C(/C=C3\N/C(/C=C3C)=C\2)C(C)(C2OC(C)C(O)CC2OC(C)=O)C1=O

InChI Identifier

InChI=1S/C38H44N4O9/c1-16-9-22-11-31-37(6,35-29(46)14-27(44)18(3)49-35)33(47)25(41-31)10-21-8-17(2)24(39-21)13-32-38(7,34(48)26(42-32)12-23(16)40-22)36-30(51-20(5)43)15-28(45)19(4)50-36/h8-13,18-19,27-30,35-36,39-40,44-46H,14-15H2,1-7H3/b21-10-,22-11-,23-12-,24-13-,25-10-,26-12-,31-11-,32-13-

InChI Key

LXLDOKHNFJEFAC-HVBSWQQVSA-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
Tolypothrix nodosa	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	3	ALOGPS
logP	3.41	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	1.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	183.32 m³·mol⁻¹	ChemAxon
Polarizability	75.77 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate (NP0224999)

MOL for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

3D MOL for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

3D SDF for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

3D-SDF for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

PDB for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

3D PDB for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

SMILES for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

INCHI for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

Structure for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)

3D Structure for NP0224999 (2-[14-(3,5-dihydroxy-6-methyloxan-2-yl)-4,9,14,20-tetramethyl-5,15-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,9,11,13(22),16,18-nonaen-4-yl]-5-hydroxy-6-methyloxan-3-yl acetate)