NP-MRD: Showing NP-Card for 5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone (NP0303984)

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Record Information

Version

2.0

Created at

2022-09-10 18:45:34 UTC

Updated at

2022-09-10 18:45:34 UTC

NP-MRD ID

NP0303984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

Description

5,11,17,23,29,35-Hexahydroxy-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 5,11,17,23,29,35-Hexahydroxy-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone is a very weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171514492D          

 81 81  0  0  0  0            999 V2000
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M  END


  Mrv1533004171514492D          

 81 81  0  0  0  0            999 V2000
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7809    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   -2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  2  0  0  0  0
 55 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 51 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 34 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 30 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 13 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
  9 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1OC(=O)C(NC(=O)C(OC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)C(NC(=O)C(OC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)C(NC(=O)C(OC(=O)C(C)NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)

> <INCHI_KEY>
JWWAHGUHYLWQCQ-UHFFFAOYSA-N

> <FORMULA>
C57H96N6O18

> <MOLECULAR_WEIGHT>
1153.419

> <EXACT_MASS>
1152.678110275

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
123.08346763425854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
7.024037452999999

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.554166339115003

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.1923718827685

> <JCHEM_POLAR_SURFACE_AREA>
332.3999999999999

> <JCHEM_REFRACTIVITY>
290.86440000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

> <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      -3.286   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564   3.644   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.976  -2.104   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -3.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.874  -3.437   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.540  -5.747   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.207  -5.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.207  -7.287   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.541  -4.977   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.311  -6.311   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.541  -7.645   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.851  -6.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.621  -7.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.851  -8.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.621 -10.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.311  -8.978   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.621  -4.977   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.955  -5.747   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.955  -7.287   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.288  -4.977   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.288  -3.437   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.828  -3.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.598  -4.771   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.598  -2.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.828  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.162   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.496  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.162   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.496   2.310   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      12.828   2.310   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      13.598   3.644   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.138   3.644   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.828   4.977   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.138   6.311   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.908   4.977   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.288   4.977   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.288   6.517   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.622   7.287   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.955   7.287   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       8.621   6.517   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       7.851   7.851   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.621   9.185   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.311   7.851   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.541   6.517   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.207   7.287   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.207   8.827   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.874   6.517   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.540   7.287   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       2.874   4.977   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       1.334   4.977   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.564   6.311   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.541   9.185   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.076   9.661   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.311  10.518   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.955   8.827   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.924   9.972   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.288   9.597   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.138  -2.104   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      16.283  -1.073   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.908  -3.437   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.128  -5.427   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      12.622  -7.287   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.564  -4.771   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.884  -6.277   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.976  -4.771   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.810  -2.235   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   79                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   76                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   73                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   70                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   67                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61    5   63                                                  
CONECT   63   62                                                            
CONECT   64   55   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   51   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   34   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   30   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   13   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79    9   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₆N₆O₁₈

Average Mass

1153.4190 Da

Monoisotopic Mass

1152.67811 Da

IUPAC Name

3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

Traditional Name

3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

CAS Registry Number

Not Available

SMILES

CC(C)CC1OC(=O)C(NC(=O)C(OC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)C(NC(=O)C(OC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)C(NC(=O)C(OC(=O)C(C)NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)

InChI Key

JWWAHGUHYLWQCQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Hexacarboxylic acid or derivatives
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.26	ALOGPS
logP	7.02	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	332.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	290.86 m³·mol⁻¹	ChemAxon
Polarizability	123.08 Å³	ChemAxon
Number of Rings	1	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

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

74996641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone (NP0303984)

MOL for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D MOL for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D SDF for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D-SDF for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

PDB for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D PDB for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

SMILES for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

INCHI for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

Structure for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D Structure for NP0303984 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27,30-hexaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)