NP-MRD: Showing NP-Card for 11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol (NP0148329)

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Record Information

Version

2.0

Created at

2022-09-02 04:04:18 UTC

Updated at

2022-09-02 04:04:18 UTC

NP-MRD ID

NP0148329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol

Description

4,18-Bis(butan-2-yl)-7-methyl-11,25-bis(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]Dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol is found in Lissoclinum patella. 4,18-Bis(butan-2-yl)-7-methyl-11,25-bis(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]Dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261511272D          

 51 55  0  0  0  0            999 V2000
    0.3046    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4310   -0.6026    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
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  9 13  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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  5 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

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 40 89  1  0
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 42 95  1  0
M  END


  Mrv1533004261511272D          

 51 55  0  0  0  0            999 V2000
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    3.0531    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0683   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.3800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8865    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    0.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1333    3.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    4.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    5.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    6.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    6.5068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    5.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    5.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    5.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    4.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    4.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    5.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    3.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    5.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    6.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    5.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401    5.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435    5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -0.6026    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 18 22  1  0  0  0  0
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 20 24  1  0  0  0  0
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 31 32  2  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 24 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2=CSC(=N2)C(NC(=O)C2N=C(OC2C)C(NC(=O)C2=CSC(=N2)C(NC(=O)C2COC1=N2)C(C)C)C(C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)

> <INCHI_KEY>
ZGJIVWQOEHQWLW-UHFFFAOYSA-N

> <FORMULA>
C35H50N8O6S2

> <MOLECULAR_WEIGHT>
742.96

> <EXACT_MASS>
742.32947371

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.20774186778291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,18-bis(butan-2-yl)-7-methyl-11,25-bis(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.488541042666666

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.00185025619958

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39790038525965

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8386197673523007

> <JCHEM_POLAR_SURFACE_AREA>
185.36

> <JCHEM_REFRACTIVITY>
190.39340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.569   0.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.508   2.065   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.035   1.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.621   0.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.974   3.082   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.501   2.878   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.699   1.351   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.476   0.415   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.121   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.594  -0.707   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       9.134  -0.709   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       9.564   0.754   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.344   1.694   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.988   1.341   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.192   2.868   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.719   3.066   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.654   1.843   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.311   4.488   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.376   5.711   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.315   6.931   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.779   6.501   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.776   4.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.021   4.053   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.729   8.355   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.202   8.559   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.004  10.086   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.227  11.021   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.582  10.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.109  12.143   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0       7.569  12.146   0.000  0.00  0.00           S+0
HETATM   31  C   UNK     0       7.139  10.682   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.359   9.743   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.715  10.095   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.511   8.569   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.984   8.371   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.049   9.594   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.392   6.949   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.927   6.476   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.924   4.936   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.388   4.506   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       4.327   5.726   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.495  11.035   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.071  10.448   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.699  12.562   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.668   9.575   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.082  10.999   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.195   9.371   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.134  10.591   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.208   0.402   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.632   0.988   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.004  -1.125   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   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    5   41                                                  
CONECT   41   40   37                                                       
CONECT   42   33   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   24   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   14   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀N₈O₆S₂

Average Mass

742.9600 Da

Monoisotopic Mass

742.32947 Da

IUPAC Name

4,18-bis(butan-2-yl)-7-methyl-11,25-bis(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone

Traditional Name

11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2=CSC(=N2)C(NC(=O)C2N=C(OC2C)C(NC(=O)C2=CSC(=N2)C(NC(=O)C2COC1=N2)C(C)C)C(C)CC)C(C)C

InChI Identifier

InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)

InChI Key

ZGJIVWQOEHQWLW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lissoclinum patella	LOTUS Database	35616633

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
Azole
Heteroaromatic compound
Oxazoline
Thiazole
Cyclic carboximidic acid
Imido ester
Oxacycle
Polyol
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen 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	3.48	ALOGPS
logP	4.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	190.39 m³·mol⁻¹	ChemAxon
Polarizability	78.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

73999940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol (NP0148329)

MOL for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D MOL for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D SDF for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D-SDF for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

PDB for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D PDB for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

SMILES for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

INCHI for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

Structure for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)

3D Structure for NP0148329 (11,25-diisopropyl-7-methyl-4,18-bis(sec-butyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.1⁵,⁸.1¹²,¹⁵.1¹⁹,²²]dotriaconta-1(28),2,5(32),9,12(31),14,16,19(30),23,26(29)-decaene-2,9,16,23-tetrol)