NP-MRD: Showing NP-Card for methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine (NP0195664)

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Record Information

Version

2.0

Created at

2022-09-04 13:34:12 UTC

Updated at

2022-09-04 13:34:13 UTC

NP-MRD ID

NP0195664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine

Description

Methylidene[(2E,4Z,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on methylidene[(2E,4Z,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215342D          

 29 28  0  0  1  0            999 V2000
   -0.1496   -4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -4.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6246   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -5.1157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0117   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -5.4589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3988   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3896   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565   -5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1546   -4.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -4.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -3.7428    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
  6 26  1  6  0  0  0
 26 27  1  0  0  0  0
  4 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 70 69  0  0  0  0  0  0  0  0999 V2000
   -7.0653    3.2915   -2.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    2.2076   -1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    1.8489   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    0.5291   -1.3644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9320    0.3576   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.8769   -0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9550   -0.8530    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.2487    0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1714    0.3250    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.8379    1.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5355   -2.0514    1.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -3.0697    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.4788    2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.4117    3.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.2427    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    0.0983    2.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.2472    4.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345    0.3084    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    0.2162    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    0.4490    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    0.7903    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.3780   -1.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2941    1.1513   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    0.0656   -1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    1.1876   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.9934   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427   -3.0257   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -0.4189   -1.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646   -0.8736   -2.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547    3.5014   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494    4.0045   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259    1.5270   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    2.6397   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683    1.7955    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    0.6589   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969    0.4836    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    1.2709   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -1.0207   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -1.8622    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -0.6872    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.2247    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    0.7005    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    1.2277    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.9847    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -3.1483    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -2.8462   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -4.0451    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.3226    4.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.3266    3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    0.4686    4.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.3202    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    1.2471    4.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    0.2520    4.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.6085    4.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603    0.5709    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -0.0206   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    1.7856    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1974    0.8465    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2215   -0.0088    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8138    1.8484   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    1.1698   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.0168   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.3996   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    2.0634   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -2.7671   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -3.8175   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -3.5445   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703   -0.0092   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258   -1.7500   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258   -1.1796   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  8 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
  4 35  1  6
  3 33  1  0
  3 34  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
  7 40  1  0
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  6
 12 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
M  END


  Mrv1652309042215342D          

 29 28  0  0  1  0            999 V2000
   -0.1496   -4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -4.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6246   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -5.1157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0117   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -5.4589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3988   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3896   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565   -5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1546   -4.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -4.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -3.7428    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
  6 26  1  6  0  0  0
 26 27  1  0  0  0  0
  4 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](CC=C)C[C@@H](C[C@@H](C[C@H](OC)C(\C)=C\C(\C)=C/C=C(\C)N=C)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3/b18-12-,19-14+,20-13+/t21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
TWZMSGCRVQUAAE-DFHGXFDKSA-N

> <FORMULA>
C24H41NO4

> <MOLECULAR_WEIGHT>
407.595

> <EXACT_MASS>
407.303558804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.77803365536071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methylidene[(2E,4Z,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine

> <JCHEM_LOGP>
2.934452179000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.823038657945656

> <JCHEM_POLAR_SURFACE_AREA>
49.28

> <JCHEM_REFRACTIVITY>
124.49789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methylidene[(2E,4Z,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.279  -8.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.200  -8.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.790  -8.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.899  -9.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.379  -9.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.489 -10.617   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.968 -10.190   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.078 -11.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.557 -10.831   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.927  -9.336   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.407  -8.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.667 -11.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.297 -13.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.147 -11.471   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.256 -12.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.886 -14.034   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.736 -12.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.106 -10.617   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.585 -10.190   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.695 -11.258   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      18.955  -8.695   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      20.435  -8.268   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.338  -8.695   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.818  -8.268   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.749  -8.054   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.228  -7.627   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.159  -7.414   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.639  -6.987   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    8   25                                                       
CONECT   25   24                                                            
CONECT   26    6   27                                                       
CONECT   27   26                                                            
CONECT   28    4   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₁NO₄

Average Mass

407.5950 Da

Monoisotopic Mass

407.30356 Da

IUPAC Name

methylidene[(2E,4Z,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine

Traditional Name

methylidene[(2E,4Z,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC=C)C[C@@H](C[C@@H](C[C@H](OC)C(\C)=C\C(\C)=C/C=C(\C)N=C)OC)OC

InChI Identifier

InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3/b18-12-,19-14+,20-13+/t21-,22-,23-,24-/m0/s1

InChI Key

TWZMSGCRVQUAAE-DFHGXFDKSA-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 dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Dialkyl ether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.93	ChemAxon
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	124.5 m³·mol⁻¹	ChemAxon
Polarizability	47.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162987183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine (NP0195664)

MOL for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

3D MOL for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

3D SDF for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

3D-SDF for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

PDB for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

3D PDB for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

SMILES for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

INCHI for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

Structure for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)

3D Structure for NP0195664 (methylidene[(2e,4z,6e,8s,10s,12s,14s)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]amine)