NP-MRD: Showing NP-Card for (1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol (NP0315619)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 14:20:32 UTC

Updated at

2022-09-11 14:20:33 UTC

NP-MRD ID

NP0315619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol

Description

(1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecane-9,11,15,17-tetrol belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review very few articles have been published on (1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecane-9,11,15,17-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216202D          

 32 37  0  0  1  0            999 V2000
    5.8427    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    0.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -0.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4635    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0639   -2.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -1.1431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8992   -0.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0025   -0.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9348   -1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.1112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1143    0.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.1315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8034   -0.7523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2021   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.1589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8529   -1.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9787   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.4191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2019   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -1.5603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5785   -1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1003   -0.2952    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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18  3  1  6  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
   -2.9407    0.5240   -3.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.6064   -2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -0.2184   -1.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    0.2771   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    0.4587    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6908    1.6612    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -0.7706    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.9505    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.8811    0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2371   -1.9931    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -3.2342    2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -0.6318    0.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4504    0.6430    0.7553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0969    1.7015   -0.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6649    2.8930    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    0.9502   -1.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0369    1.5014   -2.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.3675   -1.2271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0615    0.5714   -0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1966    0.1574   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -0.6504   -0.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321   -0.0959   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -1.0581   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -0.4025    0.9483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4959   -0.8387    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.7200    0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9120   -1.8207   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    1.1056    1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0270    1.4719    2.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    2.2108    2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    1.5893    0.4917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9038    2.7318   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.4732   -3.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    0.4040   -4.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    0.5189   -4.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -1.3138   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -1.1934   -3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -0.4137   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    1.2200   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    2.6008    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    1.6948    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    1.5256    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -0.7603    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -0.7000    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -2.8664    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -2.0930   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.7535    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -3.1958    3.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -3.5552    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -3.9656    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.9176    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.9883   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    3.0722    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    1.8419   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -1.0973   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    1.0966   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -0.4929   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -1.6975   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -0.6524   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -1.9095   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -1.4294   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -0.8957    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -1.8181    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.1361    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -2.6446   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    1.5086    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    3.1463    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    1.6472    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    2.4475    3.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    1.7317    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    3.5404    0.3380 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
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 16 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 24 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 18  3  1  0
 26 19  1  0
 13  5  1  0
 31 19  1  0
 18 12  1  0
 12 26  1  6
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 11 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  1
 14 52  1  6
 15 53  1  0
 17 54  1  0
 18 55  1  6
 20 56  1  0
 20 57  1  0
 21 58  1  1
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  1
 25 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  6
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  1
 32 71  1  0
M  END


  Mrv1652309112216202D          

 32 37  0  0  1  0            999 V2000
    5.8427    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    0.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -0.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4635    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0639   -2.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -1.1431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8992   -0.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0025   -0.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9348   -1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.1112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1143    0.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.1315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8034   -0.7523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2021   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.1589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8529   -1.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9787   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.4191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2019   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -1.5603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5785   -1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1003   -0.2952    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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18  3  1  6  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0315619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@@H](O)[C@](O)([C@H]13)[C@]12C[C@@H](OC)[C@H](C[C@@]41O)[C@H](OC)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO7/c1-6-25-11-20(2)8-7-14(31-4)23-16(20)18(27)24(29,19(23)25)21-10-13(30-3)12(9-22(21,23)28)15(32-5)17(21)26/h12-19,26-29H,6-11H2,1-5H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
ZIHQOZCBKDEGAZ-WUORMTHCSA-N

> <FORMULA>
C24H39NO7

> <MOLECULAR_WEIGHT>
453.576

> <EXACT_MASS>
453.2726526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.05823636276966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecane-9,11,15,17-tetrol

> <JCHEM_LOGP>
-1.5941425843333352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.44123071181901

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.615178710278506

> <JCHEM_PKA_STRONGEST_BASIC>
9.052625106741074

> <JCHEM_POLAR_SURFACE_AREA>
111.85000000000002

> <JCHEM_REFRACTIVITY>
114.98849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecane-9,11,15,17-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      10.906   4.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.101   2.891   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.396   1.245   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      11.958   1.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.447  -0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.932   0.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.226  -1.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.525  -3.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.948  -3.355   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.319  -5.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.328  -6.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.863  -2.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.012  -1.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.338  -1.187   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.212  -2.976   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.173  -0.208   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.680   1.392   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.776  -0.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.100  -1.404   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.977  -0.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.150  -2.163   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.192  -3.202   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.494  -5.101   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.872  -3.703   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.427  -4.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.245  -2.649   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.710  -3.913   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.495  -2.913   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.947  -3.424   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.400  -4.906   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.284  -1.509   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.921  -0.551   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   18   26                                             
CONECT   13   12    5   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16    3   12                                                  
CONECT   19   16   20   26   31                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   12   19   27                                             
CONECT   27   26                                                            
CONECT   28   24   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   19   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₉NO₇

Average Mass

453.5760 Da

Monoisotopic Mass

453.27265 Da

IUPAC Name

(1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecane-9,11,15,17-tetrol

Traditional Name

(1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecane-9,11,15,17-tetrol

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@@H](O)[C@](O)([C@H]13)[C@]12C[C@@H](OC)[C@H](C[C@@]41O)[C@H](OC)[C@H]2O

InChI Identifier

InChI=1S/C24H39NO7/c1-6-25-11-20(2)8-7-14(31-4)23-16(20)18(27)24(29,19(23)25)21-10-13(30-3)12(9-22(21,23)28)15(32-5)17(21)26/h12-19,26-29H,6-11H2,1-5H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-/m0/s1

InChI Key

ZIHQOZCBKDEGAZ-WUORMTHCSA-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 monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Norbornane monoterpenoid
Azepane
Piperidine
Cyclic alcohol
Tertiary alcohol
1,2-aminoalcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Azacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-1.6	ChemAxon
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	111.85 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.99 m³·mol⁻¹	ChemAxon
Polarizability	49.06 Å³	ChemAxon
Number of Rings	6	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

162951593

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol (NP0315619)

MOL for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

3D MOL for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

3D SDF for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

3D-SDF for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

PDB for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

3D PDB for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

SMILES for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

INCHI for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

Structure for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)

3D Structure for NP0315619 ((1s,2s,5s,8r,9r,10s,11s,12s,13s,15r,16s,17r,18r)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-9,11,15,17-tetrol)