NP-MRD: Showing NP-Card for 6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione (NP0267223)

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Record Information

Version

2.0

Created at

2022-09-08 11:56:07 UTC

Updated at

2022-09-08 11:56:07 UTC

NP-MRD ID

NP0267223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione

Description

2,31-Bis(butan-2-yl)-6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-5,18-bis(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione is found in Theonella swinhoei. 2,31-Bis(butan-2-yl)-6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-5,18-bis(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251503362D          

 76 76  0  0  0  0            999 V2000
    6.6180    6.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9906    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    6.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  5 72  1  0  0  0  0
 72 73  2  0  0  0  0
 36 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
M  END


  Mrv1533004251503362D          

 76 76  0  0  0  0            999 V2000
    6.6180    6.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9906    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    6.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7553    1.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    0.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0495   -0.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6172    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8011    4.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    4.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    5.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890   -4.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
 10 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 48 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
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 66 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
  5 72  1  0  0  0  0
 72 73  2  0  0  0  0
 36 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)CCNC(=O)C(C(C)CC)N(C)C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(C)NC(=O)C(C(C)C)N(C)C1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C53H95N11O12/c1-18-32(11)41-53(76)63(16)43(30(7)8)49(72)57-34(13)46(69)54-23-20-38(66)58-36(26-28(3)4)51(74)62(15)44(31(9)10)50(73)61-42(35(14)65)47(70)55-24-21-39(67)59-37(27-29(5)6)52(75)64(17)45(33(12)19-2)48(71)56-25-22-40(68)60-41/h28-37,41-45,65H,18-27H2,1-17H3,(H,54,69)(H,55,70)(H,56,71)(H,57,72)(H,58,66)(H,59,67)(H,60,68)(H,61,73)

> <INCHI_KEY>
FEFFNAONEMMYID-UHFFFAOYSA-N

> <FORMULA>
C53H95N11O12

> <MOLECULAR_WEIGHT>
1078.408

> <EXACT_MASS>
1077.716167543

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
116.70788055942478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22,29-bis(butan-2-yl)-3-(1-hydroxyethyl)-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-6,19-bis(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
0.0910682943333363

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.163929818336172

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742209109180177

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371055920814007

> <JCHEM_POLAR_SURFACE_AREA>
313.96

> <JCHEM_REFRACTIVITY>
284.0721000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-hydroxyethyl)-6,19-diisopropyl-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-22,29-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      12.354  11.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.816  11.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.974  10.467   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.436  10.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.093   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.511  10.383   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.049  10.298   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.891  11.587   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.745   8.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.903   7.635   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.598   6.261   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.756   4.971   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.219   5.056   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.452   3.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.990   3.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.685   2.139   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.832   4.802   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.369   4.718   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.610   2.308   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.072   2.393   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.305   0.934   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.843   0.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.463  -0.355   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.001  -0.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.697  -1.814   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.234  -1.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.855  -3.103   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      13.159  -1.729   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.317  -3.019   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.779  -2.934   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.013  -4.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.170  -5.682   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      12.866  -7.056   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      12.024  -8.345   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.486  -8.261   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.720  -9.719   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.878 -11.009   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      10.340 -10.924   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.498 -12.213   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.644  -9.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.802 -10.840   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.265 -10.755   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.557 -12.360   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       8.107  -9.466   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       6.668 -10.014   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.411  -8.092   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.873  -8.007   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.253  -6.802   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.715  -6.718   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.020  -5.344   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.482  -5.259   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.862  -4.054   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       7.557  -5.428   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       8.400  -4.139   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.937  -4.223   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.704  -2.765   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.546  -1.476   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       7.850  -0.102   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       8.692   1.188   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.230   1.103   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.997   2.562   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.459   2.646   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       8.839   3.851   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       8.143   5.225   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.606   5.310   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.985   6.514   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.448   6.599   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.752   7.973   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.009   6.051   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       8.290   7.888   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0       7.095   8.861   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.132   9.178   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       7.761   9.880   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      14.257  -9.804   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      14.953 -11.178   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      15.099  -8.514   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   72                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   74                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   70                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   66   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70    5   73                                                  
CONECT   73   72                                                            
CONECT   74   36   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₉₅N₁₁O₁₂

Average Mass

1078.4080 Da

Monoisotopic Mass

1077.71617 Da

IUPAC Name

22,29-bis(butan-2-yl)-3-(1-hydroxyethyl)-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-6,19-bis(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone

Traditional Name

3-(1-hydroxyethyl)-6,19-diisopropyl-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-22,29-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriacontan-2,5,8,11,15,18,21,24,28,31,34-undecone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)CCNC(=O)C(C(C)CC)N(C)C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(C)NC(=O)C(C(C)C)N(C)C1=O)C(C)O

InChI Identifier

InChI=1S/C53H95N11O12/c1-18-32(11)41-53(76)63(16)43(30(7)8)49(72)57-34(13)46(69)54-23-20-38(66)58-36(26-28(3)4)51(74)62(15)44(31(9)10)50(73)61-42(35(14)65)47(70)55-24-21-39(67)59-37(27-29(5)6)52(75)64(17)45(33(12)19-2)48(71)56-25-22-40(68)60-41/h28-37,41-45,65H,18-27H2,1-17H3,(H,54,69)(H,55,70)(H,56,71)(H,57,72)(H,58,66)(H,59,67)(H,60,68)(H,61,73)

InChI Key

FEFFNAONEMMYID-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Theonella swinhoei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	2.54	ALOGPS
logP	0.091	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	313.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	284.07 m³·mol⁻¹	ChemAxon
Polarizability	116.71 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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LOTUS database [Link]

Showing NP-Card for 6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione (NP0267223)

MOL for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

3D MOL for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

3D SDF for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

3D-SDF for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

PDB for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

3D PDB for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

SMILES for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

INCHI for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

Structure for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)

3D Structure for NP0267223 (6,9,13,19,22,26,32,36-octahydroxy-21-(1-hydroxyethyl)-5,18-diisopropyl-4,8,17,30-tetramethyl-15,28-bis(2-methylpropyl)-2,31-bis(sec-butyl)-1,4,7,10,14,17,20,23,27,30,33-undecaazacyclohexatriaconta-1(36),6,9,13,19,22,26,32-octaene-3,16,29-trione)