NP-MRD: Showing NP-Card for (3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide (NP0215224)

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Record Information

Version

2.0

Created at

2022-09-05 14:46:00 UTC

Updated at

2022-09-05 14:46:00 UTC

NP-MRD ID

NP0215224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide

Description

(3S)-N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide 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 (3S)-N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216462D          

 52 53  0  0  1  0            999 V2000
    0.4547   -3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0099   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7324   -3.7123    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  4  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
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 46 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
    2.7079   -5.2003    2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -4.1395    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1129    4.5101   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    4.6489   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    4.1885   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -2.2488   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -3.0661   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -3.9229   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 94  1  0
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 43 97  1  0
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 44 99  1  6
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
M  END


  Mrv1652309052216462D          

 52 53  0  0  1  0            999 V2000
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   -0.1976   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0099   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9639   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -3.7123    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  4  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N(C)C(=O)[C@H]([C@@H](C)OC(=O)[C@H](C)N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N=C1O)N(C)C(=O)C[C@H](C)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C36H54Cl2N6O8/c1-19(2)28-32(47)39-21(4)33(48)41(8)23(6)34(49)42(9)26(18-25-15-13-12-14-16-25)31(46)40-22(5)36(51)52-24(7)29(35(50)44(28)11)43(10)27(45)17-20(3)30(37)38/h12-16,19-24,26,28-30H,17-18H2,1-11H3,(H,39,47)(H,40,46)/t20-,21+,22-,23-,24+,26+,28-,29-/m0/s1

> <INCHI_KEY>
KCTXBLDAYCJREC-YQODZRPZSA-N

> <FORMULA>
C36H54Cl2N6O8

> <MOLECULAR_WEIGHT>
769.76

> <EXACT_MASS>
768.3380181

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
78.70170987703591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide

> <JCHEM_LOGP>
3.6517506976666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.663173012662768

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061065171373974

> <JCHEM_PKA_STRONGEST_BASIC>
1.3821623823383862

> <JCHEM_POLAR_SURFACE_AREA>
172.71999999999997

> <JCHEM_REFRACTIVITY>
196.93170000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.849  -7.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.369  -6.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.794  -6.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.161  -4.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.667  -4.932   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.294  -6.339   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.437  -3.598   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.407  -2.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.019  -3.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.650   0.029   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.533  -2.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.240  -1.834   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   47 Cl   UNK     0      10.669  -3.080   0.000  0.00  0.00          Cl+0
HETATM   48 Cl   UNK     0       9.336  -5.390   0.000  0.00  0.00          Cl+0
HETATM   49  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.294  -6.027   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       1.367  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   51                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   49                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   38   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    4   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄Cl₂N₆O₈

Average Mass

769.7600 Da

Monoisotopic Mass

768.33802 Da

IUPAC Name

N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide

Traditional Name

N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N(C)C(=O)[C@H]([C@@H](C)OC(=O)[C@H](C)N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N=C1O)N(C)C(=O)C[C@H](C)C(Cl)Cl

InChI Identifier

InChI=1S/C36H54Cl2N6O8/c1-19(2)28-32(47)39-21(4)33(48)41(8)23(6)34(49)42(9)26(18-25-15-13-12-14-16-25)31(46)40-22(5)36(51)52-24(7)29(35(50)44(28)11)43(10)27(45)17-20(3)30(37)38/h12-16,19-24,26,28-30H,17-18H2,1-11H3,(H,39,47)(H,40,46)/t20-,21+,22-,23-,24+,26+,28-,29-/m0/s1

InChI Key

KCTXBLDAYCJREC-YQODZRPZSA-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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Alkyl chloride
Organic oxide
Organopnictogen compound
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.65	ChemAxon
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	1.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	172.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.93 m³·mol⁻¹	ChemAxon
Polarizability	78.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162887623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide (NP0215224)

MOL for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D MOL for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D SDF for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D-SDF for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

PDB for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D PDB for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

SMILES for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

INCHI for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

Structure for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D Structure for NP0215224 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-15-isopropyl-3,7,9,10,12,16,19-heptamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)