NP-MRD: Showing NP-Card for 17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone (NP0290555)

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Record Information

Version

2.0

Created at

2022-09-09 21:17:37 UTC

Updated at

2022-09-09 21:17:37 UTC

NP-MRD ID

NP0290555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone

Description

17,20,23,38,41,44-Hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]Octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 17,20,23,38,41,44-Hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]Octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506322D          

 83 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

164171  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241506322D          

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    6.1730    6.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    7.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    8.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    9.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    9.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    9.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225   10.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    8.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    6.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    7.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    6.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    6.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    5.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    5.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    5.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    5.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    4.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    3.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    3.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    1.4207    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
  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  1  0  0  0  0
 11 13  1  0  0  0  0
  9 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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  1  0  0  0  0
 31 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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 56 62  1  0  0  0  0
 54 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
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 66 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 73 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
  5 82  1  0  0  0  0
 82 83  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0290555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H81N11O13/c1-34(2)28-40-51(75)60-32-49(73)66-23-7-12-46(66)57(81)68-25-5-11-45(68)56(80)65-43(31-37-17-21-39(72)22-18-37)54(78)63-42(30-36-15-19-38(71)20-16-36)52(76)61-33-50(74)67-24-8-13-47(67)58(82)70-27-9-14-48(70)59(83)69-26-6-10-44(69)55(79)64-41(29-35(3)4)53(77)62-40/h15-22,34-35,40-48,71-72H,5-14,23-33H2,1-4H3,(H,60,75)(H,61,76)(H,62,77)(H,63,78)(H,64,79)(H,65,80)

> <INCHI_KEY>
LUILHQPREAQVFS-UHFFFAOYSA-N

> <FORMULA>
C59H81N11O13

> <MOLECULAR_WEIGHT>
1152.361

> <EXACT_MASS>
1151.601531712

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
120.55307975472614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetracontan-2,8,14,17,20,23,29,35,38,41,44-undecone

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-0.46216716233333455

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.799616257918483

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.200599658954708

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586742767

> <JCHEM_POLAR_SURFACE_AREA>
316.60999999999996

> <JCHEM_REFRACTIVITY>
300.27610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetracontan-2,8,14,17,20,23,29,35,38,41,44-undecone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.425   1.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.396   0.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.847  -1.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917   0.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.466   1.701   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.986   1.944   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.302   0.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.155  -0.590   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.765  -0.043   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.081  -1.551   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.934  -2.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.249  -4.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.470  -2.097   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.913   0.984   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.993  -0.114   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.583  -1.598   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.484   0.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.769  -0.575   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.973   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.334   2.021   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.894   1.758   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      16.396   1.419   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.631   0.498   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.441   2.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.981   2.531   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.475   3.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.142   5.105   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      16.983   4.021   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      18.430   4.548   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.967   4.441   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.697   6.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.003   6.881   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.630   8.375   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.996   8.676   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      17.518   7.054   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      18.450   8.280   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.800   9.020   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.855   9.700   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      16.327   9.895   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      16.449  11.430   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.839  12.092   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.180  12.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.302  13.838   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.692  14.500   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.814  16.035   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.204  16.698   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.473  15.825   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.863  16.487   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.351  14.289   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.961  13.627   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      13.790  11.641   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      13.062  12.998   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.874  14.307   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.523  13.047   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.795  14.404   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.607  15.713   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.879  17.070   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.691  18.379   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.230  18.330   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      14.042  19.639   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.958  16.973   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.146  15.664   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      10.711  11.738   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       9.365  12.486   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.341  14.026   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.044  11.695   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.572  12.147   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.687  10.887   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.711   9.461   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       8.069  10.155   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0       6.532  10.057   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       5.088  10.593   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       5.849   8.677   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.366   8.262   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.302   6.723   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.845   5.993   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0       6.702   7.395   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0       5.462   6.482   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       3.958   6.152   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       5.633   4.951   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0       7.044   4.334   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0       6.495   2.896   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.974   2.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   82                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   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   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
CONECT   51   42   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   56                                                       
CONECT   63   54   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   70                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   66   71                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   77                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   73   78                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81    5   83                                                  
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₈₁N₁₁O₁₃

Average Mass

1152.3610 Da

Monoisotopic Mass

1151.60153 Da

IUPAC Name

18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetracontan-2,8,14,17,20,23,29,35,38,41,44-undecone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC1=O

InChI Identifier

InChI=1S/C59H81N11O13/c1-34(2)28-40-51(75)60-32-49(73)66-23-7-12-46(66)57(81)68-25-5-11-45(68)56(80)65-43(31-37-17-21-39(72)22-18-37)54(78)63-42(30-36-15-19-38(71)20-16-36)52(76)61-33-50(74)67-24-8-13-47(67)58(82)70-27-9-14-48(70)59(83)69-26-6-10-44(69)55(79)64-41(29-35(3)4)53(77)62-40/h15-22,34-35,40-48,71-72H,5-14,23-33H2,1-4H3,(H,60,75)(H,61,76)(H,62,77)(H,63,78)(H,64,79)(H,65,80)

InChI Key

LUILHQPREAQVFS-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.84	ALOGPS
logP	-0.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	316.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	300.28 m³·mol⁻¹	ChemAxon
Polarizability	120.55 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone (NP0290555)

MOL for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

3D MOL for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

3D SDF for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

3D-SDF for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

PDB for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

3D PDB for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

SMILES for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

INCHI for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

Structure for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)

3D Structure for NP0290555 (17,20,23,38,41,44-hexahydroxy-18,21-bis[(4-hydroxyphenyl)methyl]-39,42-bis(2-methylpropyl)-1,7,13,16,19,22,28,34,37,40,43-undecaazahexacyclo[43.3.0.0³,⁷.0⁹,¹³.0²⁴,²⁸.0³⁰,³⁴]octatetraconta-16,19,22,37,40,43-hexaene-2,8,14,29,35-pentone)