NP-MRD: Showing NP-Card for (2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene (NP0220139)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 21:21:55 UTC

Updated at

2022-09-05 21:21:55 UTC

NP-MRD ID

NP0220139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene

Description

(2S,18R,19S)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]Tetratriaconta-3(15),4(12),6,8,10,13,23(34),24,26(33),27,29,31-dodecaene belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. (2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene is found in Murraya euchrestifolia. Based on a literature review very few articles have been published on (2S,18R,19S)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]Tetratriaconta-3(15),4(12),6,8,10,13,23(34),24,26(33),27,29,31-dodecaene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223212D          

 40 48  0  0  1  0            999 V2000
    4.7808   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916   -0.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -3.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -3.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337   -2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1114   -1.2886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -1.3930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  7 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 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
 27 29  2  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  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  2  0  0  0  0
 38 39  1  0  0  0  0
 26 39  2  0  0  0  0
 20 39  1  0  0  0  0
 40 37  1  6  0  0  0
 13 40  1  0  0  0  0
 19 40  1  0  0  0  0
M  END

     RDKit          3D

 74 82  0  0  0  0  0  0  0  0999 V2000
    3.3465   -2.2139   -2.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.3007   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015   -0.7343   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    0.1203    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    0.4057    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    1.2465    1.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    1.5109    1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.3002    2.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    2.4111    2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.7255    1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768    0.9361    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.8221    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.1456   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -1.0026   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.5075   -1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.0273   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -2.2805   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -3.4409   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -1.2444    0.4479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7044   -0.9204    1.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5499   -2.0811    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -1.5899    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -0.8150    3.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624   -2.7700    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -0.8003    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    0.1086    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    1.0783   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.1493   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    1.9788   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    1.9301   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    2.6026   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    3.6477   -2.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    4.1516   -3.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    3.5910   -2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.5359   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    2.0098   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.0199   -0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.9781   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.0938    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    0.0943    0.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6837   -3.1948   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.8461   -3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.2563   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -0.9378   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    1.6170    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    2.8559    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    3.0356    3.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022    1.8237    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463    0.3820    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -3.3598   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -2.2482   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -1.5876   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -4.0320   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -3.8937   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -3.3150    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.7702    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.4138    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -2.6991    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -2.7611    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.9683    3.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.1800    3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    0.2758    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.4857    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -2.3213    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -3.2321    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140    2.0591   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163    0.2282   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1930    1.1869   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    2.7329   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    4.0623   -3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    4.9896   -3.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    4.0193   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    2.1617   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059    0.4991    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 39  1  0
 39 38  2  0
 38 30  1  0
 30 29  2  0
 29 27  1  0
 27 28  1  0
 30 31  1  0
 31 36  2  0
 36 35  1  0
 35 34  2  0
 34 33  1  0
 33 32  2  0
 36 37  1  0
 37 40  1  0
 14  2  1  0
 40 19  1  0
 12  4  1  0
 40 13  1  0
  8  7  1  0
 39 20  1  0
 37 38  1  0
 27 26  2  0
 32 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  6 45  1  0
 11 49  1  0
 10 48  1  0
  9 47  1  0
  8 46  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  1
 20 57  1  1
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 29 69  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 35 73  1  0
 34 72  1  0
 33 71  1  0
 32 70  1  0
 40 74  1  1
M  END


  Mrv1652309052223212D          

 40 48  0  0  1  0            999 V2000
    4.7808   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916   -0.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -3.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -3.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337   -2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1114   -1.2886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -1.3930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  7 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 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
 27 29  2  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  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  2  0  0  0  0
 38 39  1  0  0  0  0
 26 39  2  0  0  0  0
 20 39  1  0  0  0  0
 40 37  1  6  0  0  0
 13 40  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(NC3=C2C=CC=C3)C2=C1OC(C)(C)[C@@H]1[C@@H]3CC(C)(C)OC4=C3C3=C(C=C4C)C4=C(C=CC=C4)N3[C@H]21

> <INCHI_IDENTIFIER>
InChI=1S/C36H34N2O2/c1-18-15-22-20-11-7-9-13-25(20)37-30(22)28-32-29(36(5,6)40-34(18)28)24-17-35(3,4)39-33-19(2)16-23-21-12-8-10-14-26(21)38(32)31(23)27(24)33/h7-16,24,29,32,37H,17H2,1-6H3/t24-,29-,32-/m1/s1

> <INCHI_KEY>
WWTXWAINXWPLQK-GSVBYQBUSA-N

> <FORMULA>
C36H34N2O2

> <MOLECULAR_WEIGHT>
526.68

> <EXACT_MASS>
526.262028343

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.76970828403016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,18R,19S)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0^{2,18}.0^{3,15}.0^{4,12}.0^{6,11}.0^{23,34}.0^{26,33}.0^{27,32}]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene

> <JCHEM_LOGP>
8.108616839000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.939117610620748

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592264637935307

> <JCHEM_POLAR_SURFACE_AREA>
39.18

> <JCHEM_REFRACTIVITY>
159.9565

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,18R,19S)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0^{2,18}.0^{3,15}.0^{4,12}.0^{6,11}.0^{23,34}.0^{26,33}.0^{27,32}]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.924  -7.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.037  -5.867   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.423  -5.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.536  -3.661   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.262  -2.795   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.691  -1.316   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.230  -1.268   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.224  -0.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.740  -0.364   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.262  -1.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.268  -2.989   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.752  -2.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.875  -3.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.763  -5.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.376  -5.672   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.103  -4.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.472  -6.211   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.610  -4.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.215  -3.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.941  -2.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.555  -3.076   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.281  -2.211   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.650  -3.615   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.212  -1.833   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.393  -0.675   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.780  -0.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.892   1.532   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.619   2.397   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.279   2.202   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.553   1.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.048   1.704   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.776   3.062   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.315   3.110   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.127   1.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.399   0.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.860   0.396   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.714  -1.064   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.440  -0.199   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.054  -0.869   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.601  -2.600   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7    4                                                  
CONECT   13    5   14   40                                                  
CONECT   14   13    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   40                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   30   39                                                  
CONECT   39   38   26   20                                                  
CONECT   40   37   13   19                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄N₂O₂

Average Mass

526.6800 Da

Monoisotopic Mass

526.26203 Da

IUPAC Name

(2S,18R,19S)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0^{2,18}.0^{3,15}.0^{4,12}.0^{6,11}.0^{23,34}.0^{26,33}.0^{27,32}]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(NC3=C2C=CC=C3)C2=C1OC(C)(C)[C@@H]1[C@@H]3CC(C)(C)OC4=C3C3=C(C=C4C)C4=C(C=CC=C4)N3[C@H]21

InChI Identifier

InChI=1S/C36H34N2O2/c1-18-15-22-20-11-7-9-13-25(20)37-30(22)28-32-29(36(5,6)40-34(18)28)24-17-35(3,4)39-33-19(2)16-23-21-12-8-10-14-26(21)38(32)31(23)27(24)33/h7-16,24,29,32,37H,17H2,1-6H3/t24-,29-,32-/m1/s1

InChI Key

WWTXWAINXWPLQK-GSVBYQBUSA-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
Murraya euchrestifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Carbazole
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Indole
Indole or derivatives
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Pyrrole
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.11	ChemAxon
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.18 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	159.96 m³·mol⁻¹	ChemAxon
Polarizability	61.77 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

163193549

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene (NP0220139)

MOL for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

3D MOL for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

3D SDF for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

3D-SDF for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

PDB for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

3D PDB for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

SMILES for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

INCHI for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

Structure for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)

3D Structure for NP0220139 ((2s,18r,19s)-14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.0²,¹⁸.0³,¹⁵.0⁴,¹².0⁶,¹¹.0²³,³⁴.0²⁶,³³.0²⁷,³²]tetratriaconta-3(15),4(12),6(11),7,9,13,23(34),24,26(33),27(32),28,30-dodecaene)