NP-MRD: Showing NP-Card for 3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid (NP0198289)

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Record Information

Version

2.0

Created at

2022-09-04 16:42:37 UTC

Updated at

2022-09-04 16:42:37 UTC

NP-MRD ID

NP0198289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

Description

3-[9-(Carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-3-(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-3-(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218422D          

 74 74  0  0  0  0            999 V2000
   -8.5966    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1677    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    1.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8089    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1815    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4337   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0315   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0966    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
  2  3  1  0  0  0  0
  3  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 68 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 14 74  1  0  0  0  0
M  END

     RDKit          3D

169169  0  0  0  0  0  0  0  0999 V2000
   15.4865    1.4171   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9427    0.3382    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5463   -0.0387    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0151   -1.0953    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7449   -1.7552    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385   -1.0839    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2004   -0.0092   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042218422D          

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    5.4337   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.1596    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  1  0  0  0  0
 13 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  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  4  0  0  0
 52 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
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 59 60  1  4  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 60 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 67 68  1  4  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 68 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 14 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC1CC(O)=NC(CCC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C54H95N7O13/c1-12-13-14-15-16-17-18-19-20-21-22-23-37-30-44(62)55-38(24-25-45(63)64)48(67)56-39(26-32(2)3)49(68)57-40(27-33(4)5)50(69)58-41(28-34(6)7)51(70)60-43(31-46(65)66)52(71)59-42(29-35(8)9)53(72)61-47(36(10)11)54(73)74-37/h32-43,47H,12-31H2,1-11H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,63,64)(H,65,66)

> <INCHI_KEY>
JXQMRYDMEYOLDL-UHFFFAOYSA-N

> <FORMULA>
C54H95N7O13

> <MOLECULAR_WEIGHT>
1050.39

> <EXACT_MASS>
1049.698786147

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
117.25218882038374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-3-(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

> <JCHEM_LOGP>
12.580811974666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3324865892960553

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9223221770533003

> <JCHEM_POLAR_SURFACE_AREA>
329.03

> <JCHEM_REFRACTIVITY>
280.35640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.047   0.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.713   1.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.380   0.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.046   1.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.712   0.590   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.379   1.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.045   0.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.711   1.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.378   0.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.044   1.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.710   0.590   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.377   1.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.043   0.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.291   1.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.115   2.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.698   3.781   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.112   5.090   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.234   3.667   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.610   4.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.435   6.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.023   6.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.848   8.314   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.086   9.230   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.436   8.927   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.035   4.057   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.243   2.531   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.253   5.000   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.678   4.417   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.471   5.943   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.045   6.526   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.828   5.583   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.837   8.051   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.896   5.360   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.688   6.886   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      10.321   4.777   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.539   5.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.331   7.245   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.549   8.188   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.341   9.714   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.974   7.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.964   5.137   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.182   6.079   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      13.172   3.611   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      14.597   3.028   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.815   3.971   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.240   3.388   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.458   4.331   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.448   1.862   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.805   1.502   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.231   0.919   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      13.588   0.559   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      12.162   1.142   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.370  -0.384   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.796  -0.967   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.013  -0.024   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.003  -2.493   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.945   0.199   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.153  -1.327   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0       9.519   0.782   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       8.302  -0.161   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.510  -1.687   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.935  -2.270   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.474  -2.223   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.143  -3.796   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.876   0.422   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       6.669   1.948   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0       5.659  -0.521   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       4.233   0.062   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.441  -1.464   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.224  -2.407   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.867  -2.047   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.016  -0.881   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.287  -2.238   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.590  -0.298   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   74                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   60   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   72                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   68   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   14                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  148    0
END

View in JSmol

Synonyms

Value	Source
3-[9-(Carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-3-(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoate	Generator

Chemical Formula

C₅₄H₉₅N₇O₁₃

Average Mass

1050.3900 Da

Monoisotopic Mass

1049.69879 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC1CC(O)=NC(CCC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C54H95N7O13/c1-12-13-14-15-16-17-18-19-20-21-22-23-37-30-44(62)55-38(24-25-45(63)64)48(67)56-39(26-32(2)3)49(68)57-40(27-33(4)5)50(69)58-41(28-34(6)7)51(70)60-43(31-46(65)66)52(71)59-42(29-35(8)9)53(72)61-47(36(10)11)54(73)74-37/h32-43,47H,12-31H2,1-11H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,63,64)(H,65,66)

InChI Key

JXQMRYDMEYOLDL-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
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

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

14732371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid (NP0198289)

MOL for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D MOL for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D SDF for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D-SDF for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

PDB for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D PDB for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

SMILES for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

INCHI for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

Structure for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D Structure for NP0198289 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-3-isopropyl-6,12,15,18-tetrakis(2-methylpropyl)-2-oxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)