NP-MRD: Showing NP-Card for n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid (NP0239569)

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Record Information

Version

2.0

Created at

2022-09-06 23:11:53 UTC

Updated at

2022-09-06 23:11:53 UTC

NP-MRD ID

NP0239569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid

Description

N-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-3,19-dimethyl-2-oxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic 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. N-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-3,19-dimethyl-2-oxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516322D          

 67 68  0  0  0  0            999 V2000
   -1.8240    4.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    3.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    3.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    2.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    2.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    2.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3270    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8993    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6138    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8993    2.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -0.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -1.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373   -3.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5783   -1.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    1.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944    2.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    3.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    5.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    5.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    3.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    4.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    1.3280    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
  4 63  1  0  0  0  0
 63 64  2  0  0  0  0
 50 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
   12.4824    3.5289    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5188    3.4438    2.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1442    2.4080    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5536    2.4290    1.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938    1.2288    1.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1587    0.1583    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1421   -0.9298    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798   -0.2327   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1363   -1.2291   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335   -0.3702   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841   -1.1592   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3047   -0.2979   -3.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6571    1.5408   -1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    2.3681   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4831   -0.3803    0.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2914    1.0119   -0.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.9215    0.0025   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191516322D          

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M  END
> <DATABASE_ID>
NP0239569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C46H76N10O11/c1-27(2)37-42(63)53-34(25-31-19-15-14-16-20-31)41(62)56-38(29(4)57)43(64)52-33(22-23-35(47)59)40(61)51-28(3)45(66)67-30(5)39(44(65)55-37)54-36(60)26-32(58)21-17-12-10-8-6-7-9-11-13-18-24-50-46(48)49/h14-16,19-20,27-30,32-34,37-39,57-58H,6-13,17-18,21-26H2,1-5H3,(H2,47,59)(H,51,61)(H,52,64)(H,53,63)(H,54,60)(H,55,65)(H,56,62)(H4,48,49,50)

> <INCHI_KEY>
FGCMLOMJWWAVJA-UHFFFAOYSA-N

> <FORMULA>
C46H76N10O11

> <MOLECULAR_WEIGHT>
945.173

> <EXACT_MASS>
944.569503307

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.5748269557208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[12-benzyl-6-(2-carbamoylethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-15-carbamimidamido-3-hydroxypentadecanamide

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
-0.42022042645156477

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.64995893634236

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.255071994009022

> <JCHEM_PKA_STRONGEST_BASIC>
12.879851474533956

> <JCHEM_POLAR_SURFACE_AREA>
346.34999999999997

> <JCHEM_REFRACTIVITY>
256.74330000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[12-benzyl-6-(2-carbamoylethyl)-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-15-carbamimidamido-3-hydroxypentadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -3.405   8.529   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.326   7.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.835   7.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.737   5.947   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.202   6.061   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.619   4.635   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.877   4.269   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.794   3.640   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.461   2.870   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.873   3.640   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.778   4.886   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.207   2.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.541   3.640   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.541   5.180   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.874   2.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.208   3.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.542   2.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.875   3.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.209   2.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.543   3.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.876   2.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.210   3.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.544   2.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.877   3.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.211   2.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.545   3.640   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      20.878   2.870   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      22.212   3.640   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      23.546   2.870   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      22.212   5.180   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.094   1.982   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.897   1.013   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.519   1.399   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.727  -0.127   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.510  -1.070   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.152  -0.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.370   0.233   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -5.360  -2.236   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -6.786  -2.819   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.993  -4.345   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.003  -1.876   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.429  -2.459   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.636  -3.985   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.062  -4.568   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.270  -6.094   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0     -12.279  -3.625   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -7.795  -0.350   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -9.013   0.593   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.438   0.010   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.805   2.119   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -7.380   2.702   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -7.172   4.228   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.390   5.171   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.747   4.811   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.964   5.754   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.756   7.280   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.974   8.223   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.766   9.749   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.341  10.332   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.123   9.389   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.331   7.863   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      -5.539   6.337   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      -4.113   6.920   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -3.939   8.450   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.023   3.062   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.815   4.588   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -11.448   2.479   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   63                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    8   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   41   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   65                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   54   63                                                       
CONECT   63   62    4   64                                                  
CONECT   64   63                                                            
CONECT   65   50   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

View in JSmol

Synonyms

Value	Source
N-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-3,19-dimethyl-2-oxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidate	Generator

Chemical Formula

C₄₆H₇₆N₁₀O₁₁

Average Mass

945.1730 Da

Monoisotopic Mass

944.56950 Da

IUPAC Name

N-[12-benzyl-6-(2-carbamoylethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-15-carbamimidamido-3-hydroxypentadecanamide

Traditional Name

N-[12-benzyl-6-(2-carbamoylethyl)-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-15-carbamimidamido-3-hydroxypentadecanamide

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC1=O)C(C)O

InChI Identifier

InChI=1S/C46H76N10O11/c1-27(2)37-42(63)53-34(25-31-19-15-14-16-20-31)41(62)56-38(29(4)57)43(64)52-33(22-23-35(47)59)40(61)51-28(3)45(66)67-30(5)39(44(65)55-37)54-36(60)26-32(58)21-17-12-10-8-6-7-9-11-13-18-24-50-46(48)49/h14-16,19-20,27-30,32-34,37-39,57-58H,6-13,17-18,21-26H2,1-5H3,(H2,47,59)(H,51,61)(H,52,64)(H,53,63)(H,54,60)(H,55,65)(H,56,62)(H4,48,49,50)

InChI Key

FGCMLOMJWWAVJA-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Guanidine
Lactam
Lactone
Azacycle
Organoheterocyclic compound
Carboximidamide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Imine
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
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	1.44	ALOGPS
logP	-0.42	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	12.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	346.35 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	256.74 m³·mol⁻¹	ChemAxon
Polarizability	102.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

74025905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid (NP0239569)

MOL for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

3D MOL for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

3D SDF for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

3D-SDF for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

PDB for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

3D PDB for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

SMILES for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

INCHI for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

Structure for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)

3D Structure for NP0239569 (n-{12-benzyl-5,8,11,14,17-pentahydroxy-6-[2-(c-hydroxycarbonimidoyl)ethyl]-9-(1-hydroxyethyl)-15-isopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl}-15-carbamimidamido-3-hydroxypentadecanimidic acid)