NP-MRD: Showing NP-Card for dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine (NP0247808)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 09:47:14 UTC

Updated at

2022-09-07 09:47:14 UTC

NP-MRD ID

NP0247808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine

Description

Dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]Docosa-1,3-dien-7-yl}ethyl)amine belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine is found in Buxus sempervirens. Dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]Docosa-1,3-dien-7-yl}ethyl)amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502302D          

 32 36  0  0  0  0            999 V2000
    6.5582    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    4.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    4.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    3.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    4.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303    3.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384    2.2179    0.0000 C   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  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    7.6497    1.4487    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.2201    0.8159 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2944    1.5738    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.6665    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.4116    0.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1511    0.7916   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -0.0028    0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4533    0.8510   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    1.1089    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.0772    0.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4011   -1.2941   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -2.1332   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -1.9239   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -0.5166   -0.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4673   -0.4341    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.0883   -0.9619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6435    0.0160   -0.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0812   -1.4478   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826    0.5884    0.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    1.9892    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893   -0.0813    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    1.5467   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    1.7284   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.3594   -0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6169    0.1796   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.9238   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -1.3820    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -2.3550   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -2.0083    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -0.6236    0.7313 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1131   -0.1588    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -1.0373    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757    1.1602    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    2.5413    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769    0.8521    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    1.8660   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    2.5871    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.7306    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.4813   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    1.8997   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    0.3171   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.1111    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.3786   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    1.8152   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    1.3716    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.0933   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.0196    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -3.1560   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -2.5843    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -2.2882   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -1.0666    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    0.5677    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -1.0282    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.4095   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937    0.5362   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -1.4816   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928   -1.8922   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539   -2.0477    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    2.6003    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8910    2.1505    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7269    2.4004    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4438    0.5539    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8901   -1.0618    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216   -0.0267    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    1.6996   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    2.2713   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    2.0491    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    2.4758   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -0.0998   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -0.5579   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    1.1942   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -2.9751   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.5733   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -3.3466    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -2.2789   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656   -2.6992    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -0.5575    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -2.0671    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -1.0749    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   -0.7738    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
 27 26  2  0
 26 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  0
 14 16  1  0
 14 24  1  0
 11 10  1  0
  5  7  1  0
  5 30  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 17 55  1  6
 16 54  1  6
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 10 47  1  1
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  7 42  1  1
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  1
 32 78  1  0
 32 79  1  0
 32 80  1  0
  2 36  1  6
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
 26 72  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
M  END


  Mrv1533004181502302D          

 32 36  0  0  0  0            999 V2000
    6.5582    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    4.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    4.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    3.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    4.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303    3.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384    2.2179    0.0000 C   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  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2(C)C3CCC4C(CCC5N(C)C(C)OCC45C)=CC3=CCC12C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N2O/c1-19(30(6)7)23-14-16-29(5)25-11-10-24-21(17-22(25)13-15-28(23,29)4)9-12-26-27(24,3)18-32-20(2)31(26)8/h13,17,19-20,23-26H,9-12,14-16,18H2,1-8H3

> <INCHI_KEY>
DJDRIWQODSGIRC-UHFFFAOYSA-N

> <FORMULA>
C29H48N2O

> <MOLECULAR_WEIGHT>
440.716

> <EXACT_MASS>
440.376664174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.966505321707814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.103777809333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.300381162743227

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
136.76779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      12.242   8.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.070   6.584   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.659   5.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.329   4.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.796   4.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.179   5.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.141   4.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.718   6.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.732   5.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.192   5.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.259   6.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.634   7.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.036   8.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.408   7.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.560   8.742   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.021   8.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.331   6.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.583   7.644   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.528   8.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.047   8.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.672   6.937   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.810   6.515   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.915   7.587   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.185   5.022   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.666   4.600   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.079   3.950   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.402   4.371   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.777   5.865   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.883   4.793   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      13.310   5.671   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.721   6.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.138   4.140   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   17                                             
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    3    6   18                                             
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   11   21   29                                             
CONECT   29   28                                                            
CONECT   30    2   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈N₂O

Average Mass

440.7160 Da

Monoisotopic Mass

440.37666 Da

IUPAC Name

dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine

Traditional Name

dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine

CAS Registry Number

Not Available

SMILES

CC(C1CCC2(C)C3CCC4C(CCC5N(C)C(C)OCC45C)=CC3=CCC12C)N(C)C

InChI Identifier

InChI=1S/C29H48N2O/c1-19(30(6)7)23-14-16-29(5)25-11-10-24-21(17-22(25)13-15-28(23,29)4)9-12-26-27(24,3)18-32-20(2)31(26)8/h13,17,19-20,23-26H,9-12,14-16,18H2,1-8H3

InChI Key

DJDRIWQODSGIRC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Buxus sempervirens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pinguisane sesquiterpenoid
1,3-oxazinane
Oxazinane
Hemiaminal
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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	6.11	ALOGPS
logP	5.1	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.71 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.77 m³·mol⁻¹	ChemAxon
Polarizability	54.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine (NP0247808)

MOL for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

3D MOL for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

3D SDF for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

3D-SDF for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

PDB for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

3D PDB for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

SMILES for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

INCHI for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

Structure for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)

3D Structure for NP0247808 (dimethyl(1-{6,10,15,18,19-pentamethyl-17-oxa-19-azapentacyclo[12.8.0.0³,¹¹.0⁶,¹⁰.0¹⁵,²⁰]docosa-1,3-dien-7-yl}ethyl)amine)