NP-MRD: Showing NP-Card for 5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 (NP0279277)

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Record Information

Version

2.0

Created at

2022-09-09 04:36:27 UTC

Updated at

2022-09-09 04:36:27 UTC

NP-MRD ID

NP0279277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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

6-(Butan-2-yl)-5,11,17,23,29,35-hexahydroxy-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-3,15,18,27,30-pentakis(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. 6-(Butan-2-yl)-5,11,17,23,29,35-hexahydroxy-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-3,15,18,27,30-pentakis(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


  Mrv1533004231518202D          

 82 82  0  0  0  0            999 V2000
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M  END


  Mrv1533004231518202D          

 82 82  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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    0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -4.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -4.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 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  2  0  0  0  0
 45 47  1  0  0  0  0
 47 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
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
  5 66  1  0  0  0  0
 66 67  2  0  0  0  0
 64 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 47 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 43 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 26 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 22 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=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)NC(=O)C(CC(C)C)OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C58H98N6O18/c1-22-34(18)46-52(70)64-43(31(12)13)58(76)79-39(24-27(4)5)48(66)60-36(20)54(72)81-44(32(14)15)50(68)62-41(29(8)9)56(74)77-38(23-26(2)3)47(65)59-35(19)53(71)80-45(33(16)17)51(69)63-42(30(10)11)57(75)78-40(25-28(6)7)49(67)61-37(21)55(73)82-46/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)

> <INCHI_KEY>
CFCIXEUIPLBOOH-UHFFFAOYSA-N

> <FORMULA>
C58H98N6O18

> <MOLECULAR_WEIGHT>
1167.446

> <EXACT_MASS>
1166.69376034

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
125.13867033477813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(butan-2-yl)-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-3,15,18,27,30-pentakis(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>
3.47

> <JCHEM_LOGP>
7.468606117999997

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.56435344454335

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.202358157338093

> <JCHEM_POLAR_SURFACE_AREA>
332.3999999999999

> <JCHEM_REFRACTIVITY>
295.4654000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-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   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746   2.310   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      -1.532   1.379   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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.976  -2.104   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.976  -4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.746  -6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.746  -3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.874  -3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.540  -5.747   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.207  -5.747   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.541  -4.977   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.311  -6.311   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.541  -7.645   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.851  -6.311   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  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.288  -3.437   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      12.828  -3.437   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.598  -4.771   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.598  -2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.138  -2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.908  -3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.448  -3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.138  -4.771   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.828  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.162   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.496  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.162   1.540   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      12.828   2.310   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      13.598   3.644   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.138   3.644   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.828   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  C   UNK     0       9.955   8.827   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       8.621   6.517   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       7.851   7.851   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.621   9.185   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.311   7.851   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.541   9.185   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.311  10.518   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.541  11.852   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.851  10.518   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.541   6.517   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.207   7.287   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.207   8.827   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       2.874   6.517   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       2.874   4.977   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       1.334   4.977   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.564   6.311   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.540   7.287   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.034   6.967   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.540   8.827   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.278   7.817   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      15.138   6.311   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      15.496   2.310   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.972   3.775   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.829   1.540   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.621  -7.645   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.086  -8.121   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       7.851  -8.978   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       4.207  -7.287   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       5.238  -8.432   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.874  -8.057   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   66                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   80                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   77                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   74                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   71                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   68                                                  
CONECT   65   64   66                                                       
CONECT   66   65    5   67                                                  
CONECT   67   66                                                            
CONECT   68   64   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   47   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   43   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   26   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   22   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₈N₆O₁₈

Average Mass

1167.4460 Da

Monoisotopic Mass

1166.69376 Da

IUPAC Name

6-(butan-2-yl)-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-3,15,18,27,30-pentakis(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-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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

CCC(C)C1OC(=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)NC(=O)C(CC(C)C)OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C58H98N6O18/c1-22-34(18)46-52(70)64-43(31(12)13)58(76)79-39(24-27(4)5)48(66)60-36(20)54(72)81-44(32(14)15)50(68)62-41(29(8)9)56(74)77-38(23-26(2)3)47(65)59-35(19)53(71)80-45(33(16)17)51(69)63-42(30(10)11)57(75)78-40(25-28(6)7)49(67)61-37(21)55(73)82-46/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)

InChI Key

CFCIXEUIPLBOOH-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	3.47	ALOGPS
logP	7.47	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.2	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	13	ChemAxon
Refractivity	295.47 m³·mol⁻¹	ChemAxon
Polarizability	125.14 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

73835932

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-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 (NP0279277)

MOL for NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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 NP0279277 (5,11,17,23,29,35-hexahydroxy-3,6,15,18,27-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-30-(sec-butyl)-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)