NP-MRD: Showing NP-Card for 1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone (NP0255640)

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Record Information

Version

1.0

Created at

2022-09-07 20:11:49 UTC

Updated at

2022-09-07 20:11:50 UTC

NP-MRD ID

NP0255640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone

Description

1-[(8R)-6-hydroxy-8-[(1Z,5R)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethan-1-one belongs to the class of organic compounds known as tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H). It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on 1-[(8R)-6-hydroxy-8-[(1Z,5R)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethan-1-one (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222112D          

 25 25  0  0  1  0            999 V2000
    5.6731    3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    2.6921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6027    1.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5480    1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -1.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -3.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    0.9614    0.0000 N   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  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  2  0  0  0  0
 13 14  1  4  0  0  0
 14 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
 18 20  2  0  0  0  0
 17 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
  9 25  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    7.6124    0.9229   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -0.4532   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -0.3998   -1.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1998   -1.6893   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -0.0319   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.0487   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    0.4060    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    0.4704    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    0.2065    0.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5743   -1.2620   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -1.4771   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.3202   -2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.7837   -1.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.9730   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.6265   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -1.0503   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    0.3950   -0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    1.0375    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233    0.2634    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    2.2840    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    1.1748   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.9793    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    1.1507    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.9971    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.9141    0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6902    1.0207   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130    1.0692    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.7014   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.8597   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659   -1.1192   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    0.2909   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -2.2296   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    0.1797    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -0.1729   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.6237    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    0.7441    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.6160   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.6572    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -1.8118   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -0.3433   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -3.0695   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -1.4325    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -0.8748   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -2.5495   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679   -1.4306    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5403   -1.4795   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375    0.8896    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471   -0.2014   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7965   -0.5975    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    0.5674   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.9482   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    2.6073    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    2.6852    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.1514    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    1.6768    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    0.0984    2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729    1.8617    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    1.9138    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 25  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  6
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END


  Mrv1652309072222112D          

 25 25  0  0  1  0            999 V2000
    5.6731    3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    2.6921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6027    1.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    0.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5480    1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -1.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -3.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    0.9614    0.0000 N   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  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  2  0  0  0  0
 13 14  1  4  0  0  0
 14 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
 18 20  2  0  0  0  0
 17 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
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](O)\C=C\C=C/[C@H]1CC(O)=NCCCN(CCCCN1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N3O3/c1-3-18(24)10-5-4-9-17-15-19(25)21-12-8-14-22(16(2)23)13-7-6-11-20-17/h4-5,9-10,17-18,20,24H,3,6-8,11-15H2,1-2H3,(H,21,25)/b9-4-,10-5+/t17-,18+/m0/s1

> <INCHI_KEY>
LDTVJKWKPDMJRX-FHTYWASOSA-N

> <FORMULA>
C19H33N3O3

> <MOLECULAR_WEIGHT>
351.491

> <EXACT_MASS>
351.252191935

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27738218456153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(8R)-6-hydroxy-8-[(1Z,3E,5R)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethan-1-one

> <JCHEM_LOGP>
-1.5923028373050938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.606923235666212

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8244811619950583

> <JCHEM_PKA_STRONGEST_BASIC>
8.754027612211209

> <JCHEM_POLAR_SURFACE_AREA>
85.16

> <JCHEM_REFRACTIVITY>
102.95719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(8R)-6-hydroxy-8-[(1Z,3E,5R)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.590   5.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.075   6.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.076   5.025   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.592   3.574   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.562   5.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.563   4.133   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.048   4.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.049   3.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.565   1.789   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.756   2.764   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.052   1.933   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.487   2.492   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.662   0.443   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.369  -1.087   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.537  -2.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.999  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.167  -3.607   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.874  -4.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.412  -5.047   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.042  -6.271   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.629  -3.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.923  -2.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.754  -0.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.048   0.499   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.879   1.795   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    9                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₃N₃O₃

Average Mass

351.4910 Da

Monoisotopic Mass

351.25219 Da

IUPAC Name

1-[(8R)-6-hydroxy-8-[(1Z,3E,5R)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethan-1-one

Traditional Name

1-[(8R)-6-hydroxy-8-[(1Z,3E,5R)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)\C=C\C=C/[C@H]1CC(O)=NCCCN(CCCCN1)C(C)=O

InChI Identifier

InChI=1S/C19H33N3O3/c1-3-18(24)10-5-4-9-17-15-19(25)21-12-8-14-22(16(2)23)13-7-6-11-20-17/h4-5,9-10,17-18,20,24H,3,6-8,11-15H2,1-2H3,(H,21,25)/b9-4-,10-5+/t17-,18+/m0/s1

InChI Key

LDTVJKWKPDMJRX-FHTYWASOSA-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 tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Tertiary carboxylic acid amides

Alternative Parents

Substituents

Tertiary carboxylic acid amide
Cyclic carboximidic acid
Acetamide
Amino acid or derivatives
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.6	ChemAxon
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.96 m³·mol⁻¹	ChemAxon
Polarizability	40.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

162979465

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freebody J: "The Root of All Evil is Inactivity": The Response of French Psychiatrists to New Approaches to Patient Work and Occupation, 1918-1939. 2021. [PubMed:36099392 ]
Authors unspecified: Childhood Pulmonary Inflammatory Myofibroblastic Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:35412727 ]
Authors unspecified: Childhood Adrenocortical Carcinoma Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31661213 ]
Authors unspecified: Childhood Breast Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593386 ]
Authors unspecified: Cognitive Impairment in Adults with Non-Central Nervous System Cancers (PDQ(R)): Patient Version. 2002. [PubMed:29589881 ]
LOTUS database [Link]

Showing NP-Card for 1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone (NP0255640)

MOL for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

3D MOL for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

3D SDF for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

3D-SDF for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

PDB for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

3D PDB for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

SMILES for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

INCHI for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

Structure for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)

3D Structure for NP0255640 (1-[(8r)-6-hydroxy-8-[(1z,3e,5r)-5-hydroxyhepta-1,3-dien-1-yl]-1,5,9-triazacyclotridec-5-en-1-yl]ethanone)