NP-MRD: Showing NP-Card for 4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one (NP0232002)

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Record Information

Version

2.0

Created at

2022-09-06 13:05:12 UTC

Updated at

2022-09-06 13:05:12 UTC

NP-MRD ID

NP0232002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one

Description

2-(Butan-2-yl)-4,11,18,27-tetrahydroxy-9-(2-methylpropyl)-16,25-bis(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]Tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one is found in Lissoclinum patella. 2-(Butan-2-yl)-4,11,18,27-tetrahydroxy-9-(2-methylpropyl)-16,25-bis(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]Tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514282D          

 52 56  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
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    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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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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   -4.6335   -3.9894    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -2.9703    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -5.8066    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0
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 27 28  1  0
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 51  5  1  0
 13  9  1  0
 26 22  1  0
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  9 64  1  1
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 14 67  1  1
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 16 70  1  0
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 27 79  1  1
 31 87  1  0
 34 88  1  1
 35 89  1  0
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 36 91  1  0
 36 92  1  0
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 37 94  1  0
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 45103  1  0
 49104  1  0
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 43 97  1  0
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 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
M  END


  Mrv1533004161514282D          

 52 56  0  0  0  0            999 V2000
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    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
    2.3977    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.5401    0.2151    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
    7.0846   -1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    7.1309    2.4041    0.0000 C   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
    7.9175    3.4826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    3.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    3.0595    0.0000 N   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
    4.8593    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    6.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    5.5544    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
    3.8243    5.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    6.5341    0.0000 O   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 S   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
  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
  9 13  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 46  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CSC(=N2)C(CC(C)C)NC(=O)C2=CSC(=N2)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C2=CSC1=N2)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N8O5S3/c1-9-20(8)28-35-40-24(16-52-35)30(46)42-27(19(6)7)36(49)44-12-10-11-25(44)32(48)41-26(18(4)5)34-39-22(15-51-34)29(45)37-21(13-17(2)3)33-38-23(14-50-33)31(47)43-28/h15-21,23,25-28H,9-14H2,1-8H3,(H,37,45)(H,41,48)(H,42,46)(H,43,47)

> <INCHI_KEY>
NPLDQKMDNMUEOR-UHFFFAOYSA-N

> <FORMULA>
C36H52N8O5S3

> <MOLECULAR_WEIGHT>
773.04

> <EXACT_MASS>
772.322280328

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.03490973628192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(butan-2-yl)-9-(2-methylpropyl)-16,25-bis(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.390589996666666

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.108783958521935

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505699204491796

> <JCHEM_PKA_STRONGEST_BASIC>
0.9802282048830586

> <JCHEM_POLAR_SURFACE_AREA>
174.85000000000002

> <JCHEM_REFRACTIVITY>
201.41540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-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  C   UNK     0      12.208   0.402   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.004  -1.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.225  -2.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.581  -1.712   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      11.192   2.868   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      12.719   3.066   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.654   1.843   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.311   4.488   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.776   4.961   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      14.779   6.501   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      13.315   6.931   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      12.376   5.711   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.729   8.355   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.202   8.559   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.004  10.086   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.227  11.021   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.582  10.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.071  12.130   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.531  12.093   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.487  10.368   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.359   9.743   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.139  10.682   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.861  12.197   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.715  10.095   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       5.511   8.569   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.984   8.371   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.049   9.594   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.392   6.949   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.927   6.476   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0       1.924   4.936   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0       3.388   4.506   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.327   5.726   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       4.495  11.035   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.071  10.448   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.699  12.562   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.668   9.575   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.082  10.999   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.195   9.371   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   45                                                  
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   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   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   50                                                  
CONECT   28   27   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   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5   46                                                  
CONECT   46   45   42                                                       
CONECT   47   38   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   27   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂N₈O₅S₃

Average Mass

773.0400 Da

Monoisotopic Mass

772.32228 Da

IUPAC Name

2-(butan-2-yl)-9-(2-methylpropyl)-16,25-bis(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone

Traditional Name

16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CSC(=N2)C(CC(C)C)NC(=O)C2=CSC(=N2)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C2=CSC1=N2)C(C)C)C(C)C

InChI Identifier

InChI=1S/C36H52N8O5S3/c1-9-20(8)28-35-40-24(16-52-35)30(46)42-27(19(6)7)36(49)44-12-10-11-25(44)32(48)41-26(18(4)5)34-39-22(15-51-34)29(45)37-21(13-17(2)3)33-38-23(14-50-33)31(47)43-28/h15-21,23,25-28H,9-14H2,1-8H3,(H,37,45)(H,41,48)(H,42,46)(H,43,47)

InChI Key

NPLDQKMDNMUEOR-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

Alpha-dipeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Imidothiolactone
Azole
Pyrrolidine
Tertiary carboxylic acid amide
Thiazole
Meta-thiazoline
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Lactam
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Carbonyl group
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
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	3.49	ALOGPS
logP	4.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	0.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.85 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	201.42 m³·mol⁻¹	ChemAxon
Polarizability	80.03 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

74052254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one (NP0232002)

MOL for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

3D MOL for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

3D SDF for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

3D-SDF for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

PDB for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

3D PDB for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

SMILES for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

INCHI for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

Structure for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)

3D Structure for NP0232002 (4,11,18,27-tetrahydroxy-16,25-diisopropyl-9-(2-methylpropyl)-2-(sec-butyl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octaazapentacyclo[26.2.1.1⁵,⁸.1¹²,¹⁵.0¹⁹,²³]tritriaconta-1(31),3,8(33),10,12,15(32),17,26,28-nonaen-24-one)