NP-MRD: Showing NP-Card for n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide (NP0193259)

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Record Information

Version

2.0

Created at

2022-09-04 10:39:40 UTC

Updated at

2022-09-04 10:39:40 UTC

NP-MRD ID

NP0193259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide

Description

Sandramycin 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. Sandramycin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513342D          

 88 94  0  0  0  0            999 V2000
    0.2756   15.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

164170  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161513342D          

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   -1.6098   11.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   12.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   12.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   13.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   13.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   14.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   15.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   13.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   13.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   14.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   14.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   13.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   14.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   13.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   14.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   15.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   15.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   15.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   15.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   15.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   15.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    7.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    7.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    6.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    6.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    7.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    6.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922    7.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3067    6.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3067    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    5.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 10 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 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
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 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
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  4 59  1  0  0  0  0
 59 60  2  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 66 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 64 73  2  0  0  0  0
 73 74  1  0  0  0  0
 26 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 80 85  1  0  0  0  0
 85 86  2  0  0  0  0
 86 87  1  0  0  0  0
 78 87  2  0  0  0  0
 87 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1N(C)C(=O)CN(C)C(=O)CNC(=O)C2CCCCN2C(=O)C(COC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)C2CCCCN2C(=O)C(COC1=O)NC(=O)C1=C(O)C=C2C=CC=CC2=N1)NC(=O)C1=C(O)C=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82)

> <INCHI_KEY>
WXIVYIYCEBUEHL-UHFFFAOYSA-N

> <FORMULA>
C60H76N12O16

> <MOLECULAR_WEIGHT>
1221.336

> <EXACT_MASS>
1220.550224415

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
124.3132829836681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-[23-(3-hydroxyquinoline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-bis(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetracontan-3-yl]quinoline-2-carboxamide

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
0.7405753306666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.328983417393424

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7269722027729

> <JCHEM_PKA_STRONGEST_BASIC>
-5.769520021273006

> <JCHEM_POLAR_SURFACE_AREA>
357.09999999999997

> <JCHEM_REFRACTIVITY>
310.9484000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetracontan-3-yl]quinoline-2-carboxamide

> <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       0.514  29.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.002  28.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.091  29.765   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.401  27.189   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.920  27.440   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.819  28.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.459  27.389   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.660  28.916   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.959  27.040   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.362  26.404   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.132  27.738   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.613  25.507   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.629  26.665   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.666  24.383   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.479  23.075   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.022  21.634   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.509  22.033   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.273  20.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.631  20.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.939  20.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.888  18.488   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.530  17.762   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.222  18.576   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.873  17.076   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.331  16.581   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.237  15.673   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.340  14.421   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.216  13.369   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.908  12.555   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.589  11.174   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.467  12.013   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.866  10.525   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.777   9.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.353  10.127   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.948  11.762   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.048  10.225   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.408  11.812   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.207  10.286   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.909  12.162   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.506  12.798   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -0.264  11.464   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.746  13.695   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.761  12.537   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.799  14.819   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.612  16.126   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -3.154  17.568   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.642  17.169   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.405  19.087   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.763  18.361   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.071  19.174   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.021  20.714   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.663  21.440   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      -3.355  20.626   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -3.005  22.126   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.463  22.621   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.369  23.529   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.472  24.781   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.348  25.833   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.959  26.647   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.278  28.028   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      -3.703  24.299   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      -3.703  25.839   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.369  26.609   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.037  26.609   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      -6.371  25.839   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      -7.704  26.609   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -9.038  25.839   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.372  26.609   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.372  28.149   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.038  28.919   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.704  28.149   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.371  28.919   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.037  28.149   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -3.703  28.919   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0      12.571  14.903   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      12.571  13.363   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      11.237  12.593   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      13.904  12.593   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0      15.238  13.363   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      16.572  12.593   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      17.906  13.363   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      19.239  12.593   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      19.239  11.053   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      17.906  10.283   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      16.572  11.053   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      15.238  10.283   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      13.904  11.053   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      12.571  10.283   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   59                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   75                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58    4   60                                                  
CONECT   60   59                                                            
CONECT   61   56   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   73                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   66   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   64   74                                                  
CONECT   74   73                                                            
CONECT   75   26   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   87                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   80   86                                                  
CONECT   86   85   87                                                       
CONECT   87   86   78   88                                                  
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₇₆N₁₂O₁₆

Average Mass

1221.3360 Da

Monoisotopic Mass

1220.55022 Da

IUPAC Name

3-hydroxy-N-[23-(3-hydroxyquinoline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-bis(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetracontan-3-yl]quinoline-2-carboxamide

Traditional Name

3-hydroxy-N-[23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetracontan-3-yl]quinoline-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C1N(C)C(=O)CN(C)C(=O)CNC(=O)C2CCCCN2C(=O)C(COC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)C2CCCCN2C(=O)C(COC1=O)NC(=O)C1=C(O)C=C2C=CC=CC2=N1)NC(=O)C1=C(O)C=C2C=CC=CC2=N1

InChI Identifier

InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82)

InChI Key

WXIVYIYCEBUEHL-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
Macrolide
N-acyl-alpha amino acid or derivatives
Quinoline-2-carboxamide
Hydroxyquinoline
Alpha-amino acid or derivatives
Quinoline
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Hydroxypyridine
Benzenoid
Dicarboxylic acid or derivatives
Pyridine
Piperidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Vinylogous acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen 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	2.8	ALOGPS
logP	0.74	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.73	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	357.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	310.95 m³·mol⁻¹	ChemAxon
Polarizability	124.31 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide (NP0193259)

MOL for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

3D MOL for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

3D SDF for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

3D-SDF for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

PDB for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

3D PDB for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

SMILES for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

INCHI for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

Structure for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)

3D Structure for NP0193259 (n-[15,35-dihydroxy-23-(3-hydroxyquinoline-2-amido)-7,27-diisopropyl-8,11,28,31-tetramethyl-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,21,28,31,34-octaazatricyclo[34.4.0.0¹⁶,²¹]tetraconta-14,34-dien-3-yl]-3-hydroxyquinoline-2-carboxamide)