NP-MRD: Showing NP-Card for 9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone (NP0319557)

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Record Information

Version

2.0

Created at

2022-09-11 20:38:41 UTC

Updated at

2022-09-11 20:38:41 UTC

NP-MRD ID

NP0319557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112222382D          

 72 75  0  0  0  0            999 V2000
    8.3469   -3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368   -2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5717   -1.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2321   -2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -1.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2170   -0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0378    1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2133    1.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2993    1.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7436   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9885   -0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127   -1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
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M  END

     RDKit          3D

153156  0  0  0  0  0  0  0  0999 V2000
   -9.5730    2.5653    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112222382D          

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 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 62  1  4  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
  6 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(C)(C)C(CCCC#C)OC(=O)C(N=C(O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C(C(C)C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H81N7O11/c1-15-17-19-28-41-54(10,11)53(70)56-43(34(7)16-2)50(67)58(13)35(8)46(63)57(12)36(9)47(64)59(14)44(33(5)6)52(69)71-40(31-37-24-20-18-21-25-37)49(66)61-30-23-27-39(61)48(65)60-29-22-26-38(60)45(62)55-42(32(3)4)51(68)72-41/h1,18,20-21,24-25,32-36,38-44H,16-17,19,22-23,26-31H2,2-14H3,(H,55,62)(H,56,70)

> <INCHI_KEY>
WKZYHHMUTTZYND-UHFFFAOYSA-N

> <FORMULA>
C54H81N7O11

> <MOLECULAR_WEIGHT>
1004.28

> <EXACT_MASS>
1003.599406456

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
108.930763004719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-benzyl-21-(butan-2-yl)-23,30-dihydroxy-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-12,28-bis(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0^{3,7}]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone

> <JCHEM_LOGP>
6.481496260333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.191846518555079

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3757010169741255

> <JCHEM_PKA_STRONGEST_BASIC>
1.558797745463609

> <JCHEM_POLAR_SURFACE_AREA>
219.33

> <JCHEM_REFRACTIVITY>
269.5839

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0^{3,7}]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      15.581  -6.707   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.172  -6.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.762  -5.466   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.595  -3.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.185  -3.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.018  -1.783   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.609  -1.163   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.367  -2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.534  -3.604   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.957  -1.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.124  -2.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.882  -3.894   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.900  -4.314   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.715  -2.363   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.306  -1.742   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.138  -0.211   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.063  -2.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.909  -4.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.404  -4.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.628  -3.180   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.654  -2.032   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.487  -0.501   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.729   0.409   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.077   0.120   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.327  -0.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.362   0.628   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.598   1.965   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.090   1.651   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.152   2.561   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.985   4.092   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.562   1.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.930   3.345   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.830   4.594   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.197   5.998   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.098   7.248   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.630   7.093   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.262   5.689   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.362   4.439   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.804   2.851   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.213   2.230   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.381   0.699   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.455   3.140   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.288   4.671   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.530   5.581   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.962   6.176   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       7.865   2.520   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.032   0.989   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.107   3.430   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.940   4.961   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.516   2.809   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.684   1.278   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      11.759   3.720   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      11.591   5.250   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.168   3.099   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.335   1.568   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      14.410   4.009   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.243   5.540   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      15.820   3.389   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      17.062   4.299   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.987   1.858   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.396   1.237   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      14.745   0.947   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.154   0.327   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.694   0.333   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.321  -1.204   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.731  -1.825   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      14.912  -0.583   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      13.670  -1.494   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      13.837  -3.025   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      12.260  -0.873   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.052  -2.399   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.793  -2.318   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   70                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   67                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   62   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68    6   71   72                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₁N₇O₁₁

Average Mass

1004.2800 Da

Monoisotopic Mass

1003.59941 Da

IUPAC Name

9-benzyl-21-(butan-2-yl)-23,30-dihydroxy-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-12,28-bis(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0^{3,7}]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone

Traditional Name

9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0^{3,7}]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(C)(C)C(CCCC#C)OC(=O)C(N=C(O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C(C(C)C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C1=O)C(C)C

InChI Identifier

InChI=1S/C54H81N7O11/c1-15-17-19-28-41-54(10,11)53(70)56-43(34(7)16-2)50(67)58(13)35(8)46(63)57(12)36(9)47(64)59(14)44(33(5)6)52(69)71-40(31-37-24-20-18-21-25-37)49(66)61-30-23-27-39(61)48(65)60-29-22-26-38(60)45(62)55-42(32(3)4)51(68)72-41/h1,18,20-21,24-25,32-36,38-44H,16-17,19,22-23,26-31H2,2-14H3,(H,55,62)(H,56,70)

InChI Key

WKZYHHMUTTZYND-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

Species Name	Source	Reference
Lyngbya semiplena	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	6.48	ChemAxon
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	219.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	269.58 m³·mol⁻¹	ChemAxon
Polarizability	108.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone (NP0319557)

MOL for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

3D MOL for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

3D SDF for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

3D-SDF for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

PDB for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

3D PDB for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

SMILES for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

INCHI for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

Structure for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)

3D Structure for NP0319557 (9-benzyl-23,30-dihydroxy-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-(pent-4-yn-1-yl)-21-(sec-butyl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone)