NP-MRD: Showing NP-Card for 19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid (NP0229370)

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Record Information

Version

2.0

Created at

2022-09-06 09:23:45 UTC

Updated at

2022-09-06 09:23:45 UTC

NP-MRD ID

NP0229370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid

Description

N-[12-(butan-2-yl)-5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-19-carbamimidamido-3-hydroxynonadecanimidic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. N-[12-(butan-2-yl)-5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-19-carbamimidamido-3-hydroxynonadecanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505442D          

 68 68  0  0  0  0            999 V2000
    0.2697    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 N   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 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
 56 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
  5 64  1  0  0  0  0
 64 65  2  0  0  0  0
 62 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END

     RDKit          3D

154154  0  0  0  0  0  0  0  0999 V2000
   12.8617    2.8638   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1934    3.6565   -0.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0125    3.6180    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6627    2.4411    1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9215    1.2614    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439    0.3922    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9889   -0.1112    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8486   -0.9553    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3640   -2.1315   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660   -2.9935   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   -2.1350   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5391   -1.0316    2.9158 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241505442D          

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 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(NC1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C47H86N10O11/c1-8-29(4)38-43(64)57-39(31(6)58)44(65)54-35(27-36(48)60)41(62)52-30(5)46(67)68-32(7)40(45(66)53-34(25-28(2)3)42(63)56-38)55-37(61)26-33(59)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-51-47(49)50/h28-35,38-40,58-59H,8-27H2,1-7H3,(H2,48,60)(H,52,62)(H,53,66)(H,54,65)(H,55,61)(H,56,63)(H,57,64)(H4,49,50,51)

> <INCHI_KEY>
ZBNRZRMJRWWLRA-UHFFFAOYSA-N

> <FORMULA>
C47H86N10O11

> <MOLECULAR_WEIGHT>
967.264

> <EXACT_MASS>
966.647753629

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
109.21134204154441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.1102863449720386

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.659662832758919

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.259300944678111

> <JCHEM_PKA_STRONGEST_BASIC>
12.23924947565551

> <JCHEM_POLAR_SURFACE_AREA>
346.34999999999997

> <JCHEM_REFRACTIVITY>
264.0479000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.503  10.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.922  10.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.130   8.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.555   8.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.088   7.835   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.564   9.300   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.104   9.300   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.009  10.546   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.580   7.835   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.797   8.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.222   8.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.440   9.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.430   6.669   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.007   5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.675   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      33.342   5.390   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      36.009   5.390   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      34.676   3.080   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -1.334   5.390   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.684   7.671   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.239   2.604   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   17   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   66                                                  
CONECT   63   62   64                                                       
CONECT   64   63    5   65                                                  
CONECT   65   64                                                            
CONECT   66   62   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₇H₈₆N₁₀O₁₁

Average Mass

967.2640 Da

Monoisotopic Mass

966.64775 Da

IUPAC Name

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

Traditional Name

19-carbamimidamido-N-[6-(carbamoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-3-hydroxynonadecanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(NC1=O)C(C)O

InChI Identifier

InChI=1S/C47H86N10O11/c1-8-29(4)38-43(64)57-39(31(6)58)44(65)54-35(27-36(48)60)41(62)52-30(5)46(67)68-32(7)40(45(66)53-34(25-28(2)3)42(63)56-38)55-37(61)26-33(59)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-51-47(49)50/h28-35,38-40,58-59H,8-27H2,1-7H3,(H2,48,60)(H,52,62)(H,53,66)(H,54,65)(H,55,61)(H,56,63)(H,57,64)(H4,49,50,51)

InChI Key

ZBNRZRMJRWWLRA-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 styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Enediol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.68	ALOGPS
logP	1.11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	12.24	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	27	ChemAxon
Refractivity	264.05 m³·mol⁻¹	ChemAxon
Polarizability	109.21 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid (NP0229370)

MOL for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

3D MOL for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

3D SDF for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

3D-SDF for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

PDB for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

3D PDB for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

SMILES for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

INCHI for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

Structure for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)

3D Structure for NP0229370 (19-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]nonadecanimidic acid)