NP-MRD: Showing NP-Card for 3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid (NP0272478)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 19:07:05 UTC

Updated at

2022-09-08 19:07:05 UTC

NP-MRD ID

NP0272478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082221072D          

 42 47  0  0  1  0            999 V2000
    9.0214    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    3.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417    2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    4.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    4.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    5.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    5.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390    4.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9595    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    3.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    6.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    6.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    6.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    4.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    3.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    2.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    2.5883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9763    3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    4.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    2.3301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971    2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
    4.5509    4.2780    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    4.3251   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4558   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    3.5328   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    4.5118   -2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    2.4430   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    2.0380   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.6292   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    0.8499    0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.1467   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -1.4582   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -2.1032   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -1.6229    0.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -2.6370    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -2.7034    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -1.6670    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.4062    1.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.4940    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    1.8180    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.3312    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.7684   -0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -0.2194    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    0.4616    2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -1.4910    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -2.6088    2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -3.5626    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -3.7922   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -5.1716   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.4396   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -4.2733   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -5.4737   -1.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -3.6387   -1.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -2.3002   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -1.8787   -2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763    0.6137   -1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0694    0.9656   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819   -0.1675    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204    0.3384    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7942    1.5719    1.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244   -0.5218    2.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    1.9674   -1.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4232    2.2653   -2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252    5.0506   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    3.5924    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    5.1316   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    4.5016   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    4.3442   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    5.5262   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    2.0805   -2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    0.9737    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.5919    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -3.6480    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    2.5491    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    1.3287    3.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.8882    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -0.2017    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -2.1877    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -3.1562    3.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -4.4781    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -3.8610    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -3.0709    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -5.9383   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -5.3107    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -5.2512   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    0.2901   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923    1.5901   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.6485    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -0.8813   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -0.7318    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2520   -0.4087    3.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    2.7842   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    2.0152   -3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.6935   -3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    3.3538   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  1  0
 24 22  2  0
 22 23  1  0
 22 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 27  2  0
 27 28  1  0
 27 29  1  0
 29 12  2  0
 12 13  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6 21  2  0
 21 20  1  0
 20 19  2  0
 20  3  1  0
  3  2  1  0
  2  1  2  3
  3  4  2  0
  4  5  1  0
  8 41  1  0
 41 42  1  0
 41 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 40  1  0
 38 39  2  0
 11 33  1  0
 33 34  2  0
 33 32  1  0
 32 30  1  0
 30 31  2  0
 16 24  1  0
 13 14  1  0
 35 10  1  0
 19 18  1  0
 30 29  1  0
  4  6  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 25 57  1  0
 25 58  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 15 52  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 13 51  1  0
  9 50  1  0
  7 49  1  0
 19 53  1  0
  2 45  1  0
  1 43  1  0
  1 44  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
 41 71  1  1
 42 72  1  0
 42 73  1  0
 42 74  1  0
 35 65  1  6
 36 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 40 70  1  0
M  END


  Mrv1652309082221072D          

 42 47  0  0  1  0            999 V2000
    9.0214    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    3.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417    2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    4.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    4.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    5.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    5.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390    4.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9595    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    3.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    6.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    6.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    6.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    4.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    3.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    2.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    2.5883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9763    3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    4.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    2.3301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971    2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0272478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(=C1\NC(=CC4=N/C(=C\2)C(C=C)=C4C)[C@@H](C)[C@@H]1CCC(O)=O)C(=O)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(38)39)30(36-23)29-31-28(32(40)42-33(29)41)17(6)24(37-31)13-26-19(8-2)15(4)22(35-26)12-25(18)34-21/h7,11-13,16,20,36-37H,1,8-10H2,2-6H3,(H,38,39)/b23-11+,25-12-,26-13-,30-29-/t16-,20-/m0/s1

> <INCHI_KEY>
KUFHJWJISCAHNP-ZWLQXCINSA-N

> <FORMULA>
C33H32N4O5

> <MOLECULAR_WEIGHT>
564.642

> <EXACT_MASS>
564.237270146

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0809130136607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid

> <JCHEM_LOGP>
6.2279691413792815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.320681042146774

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8301196287908645

> <JCHEM_PKA_STRONGEST_BASIC>
4.623304466467786

> <JCHEM_POLAR_SURFACE_AREA>
138.03

> <JCHEM_REFRACTIVITY>
158.85030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      16.840   5.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.700   6.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.233   6.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.751   4.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.651   3.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.211   4.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.832   3.221   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.348   2.809   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.882   2.340   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.982   3.589   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.531   4.969   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.519   6.508   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.656   7.547   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.019   8.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.278  10.270   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.762  10.681   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.662   9.432   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      11.129   9.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.579   8.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.991   7.038   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.741   6.139   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.135  11.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.385  12.341   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.673  11.924   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.203  13.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.238  14.530   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.489   8.777   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.450   9.914   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.180   7.268   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.852   6.488   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.513   7.248   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.864   4.949   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.203   4.189   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.215   2.649   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.892   4.832   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.422   6.298   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.458   7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.963   7.112   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.998   8.252   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.432   5.645   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.355   4.349   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.821   4.819   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19    3   21                                                  
CONECT   21   20    6                                                       
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   12   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   11   34                                                  
CONECT   34   33                                                            
CONECT   35   10   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35    8   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂N₄O₅

Average Mass

564.6420 Da

Monoisotopic Mass

564.23727 Da

IUPAC Name

3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(=C1\NC(=CC4=N/C(=C\2)C(C=C)=C4C)[C@@H](C)[C@@H]1CCC(O)=O)C(=O)OC3=O

InChI Identifier

InChI=1S/C33H32N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(38)39)30(36-23)29-31-28(32(40)42-33(29)41)17(6)24(37-31)13-26-19(8-2)15(4)22(35-26)12-25(18)34-21/h7,11-13,16,20,36-37H,1,8-10H2,2-6H3,(H,38,39)/b23-11+,25-12-,26-13-,30-29-/t16-,20-/m0/s1

InChI Key

KUFHJWJISCAHNP-ZWLQXCINSA-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

Species Name	Source	Reference
Ruditapes philippinarum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	6.23	ChemAxon
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	4.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.85 m³·mol⁻¹	ChemAxon
Polarizability	64.08 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid (NP0272478)

MOL for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

3D MOL for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

3D SDF for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

3D-SDF for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

PDB for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

3D PDB for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

SMILES for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

INCHI for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

Structure for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)

3D Structure for NP0272478 (3-[(22s,23s)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1⁶,⁹.1¹¹,¹⁴.1¹⁶,¹⁹.0²,⁷]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid)