NP-MRD: Showing NP-Card for (1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene (NP0290355)

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Record Information

Version

2.0

Created at

2022-09-09 21:00:18 UTC

Updated at

2022-09-09 21:00:18 UTC

NP-MRD ID

NP0290355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene

Description

Haliclonadiamine belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. (1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene was first documented in 2013 (PMID: 22577938). Based on a literature review a small amount of articles have been published on Haliclonadiamine (PMID: 27035556) (PMID: 31986017) (PMID: 25585025).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223002D          

 27 31  0  0  1  0            999 V2000
    6.6645   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -3.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -3.8189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2277   -4.6320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0442   -4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090   -4.0103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2030   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8149   -2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -3.4347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4977   -5.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489   -5.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -5.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -4.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6431   -4.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -4.0339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791   -3.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -2.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -3.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7529   -4.0861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5660   -3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  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
 11 10  1  6  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  6  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
 24 23  1  1  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
  1 27  1  0  0  0  0
M  END

     RDKit          3D

 67 71  0  0  0  0  0  0  0  0999 V2000
   -0.3483   -1.0015   -2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -1.3557   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -0.4981   -0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8742   -1.3582    0.7741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3104   -1.9289    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -0.6146    0.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3914   -0.7221   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    0.6224   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    1.7146   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    1.4827   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.0118   -0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9575   -0.5072    1.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.1391    2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.3332    2.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.9919    2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    1.8406    0.8221 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.9096    0.6164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3425    1.5623    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    0.3218    0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4192    0.4410   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.9472   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -2.0369   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -1.9315   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.4994   -0.8552 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7882   -0.0640   -0.5156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2912    0.6938   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    0.2646   -2.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -1.7718   -3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -2.3623   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.3522   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -2.1983    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -2.4171    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -2.5627   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -0.0230    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -1.5408   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -0.8592    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.4927   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    0.9159   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    2.6737   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    1.7213    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    1.9973   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.8225    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -0.3023   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.9698    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.5690    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.7018    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.5059    3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    1.9030    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    1.6821    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    3.0836    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    2.7562    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.3548    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    2.2483   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    2.0439    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.1691    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708    0.8021   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643    1.1078   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.0304   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -1.1303   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244   -1.9939    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -2.9914   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -2.2030    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -2.6196   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -0.2977   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.9206   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    1.6805   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    0.9281   -3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  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
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 24 19  1  0
 17 25  1  0
 11  3  1  0
 11  6  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  1
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  6
 25 65  1  1
 26 66  1  0
 27 67  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  1
  4 31  1  1
  5 32  1  0
  5 33  1  0
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  1
M  END


  Mrv1652309092223002D          

 27 31  0  0  1  0            999 V2000
    6.6645   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -3.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -3.8189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2277   -4.6320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0442   -4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090   -4.0103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2030   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8149   -2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -3.4347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4977   -5.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489   -5.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -5.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -4.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6431   -4.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -4.0339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791   -3.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -2.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -3.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7529   -4.0861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5660   -3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  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
 11 10  1  6  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  6  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
 24 23  1  1  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1[C@@H]2CCCC[C@H]2[C@@H]2\C=C\C=C\[C@@H]3[C@H](C[C@@H]4CCCC[C@@H]34)NCCCN[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2/c1-3-10-20-18(8-1)16-24-22(20)12-5-6-13-23-21-11-4-2-9-19(21)17-25(23)27-15-7-14-26-24/h5-6,12-13,18-27H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24-,25+/m0/s1

> <INCHI_KEY>
ZKTFUNZCYRUILZ-ROZCUQDQSA-N

> <FORMULA>
C25H40N2

> <MOLECULAR_WEIGHT>
368.609

> <EXACT_MASS>
368.319149296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.35691221385705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2E,4E,6S,7R,12S,14R,20S,22S,27R)-15,19-diazapentacyclo[18.7.0.0^{6,14}.0^{7,12}.0^{22,27}]heptacosa-2,4-diene

> <JCHEM_LOGP>
4.642494592333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.919937829473668

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
116.67979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2E,4E,6S,7R,12S,14R,20S,22S,27R)-15,19-diazapentacyclo[18.7.0.0^{6,14}.0^{7,12}.0^{22,27}]heptacosa-2,4-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      12.440  -5.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.573  -6.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.097  -7.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.358  -8.646   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.883  -8.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.563  -7.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.046  -7.068   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.424  -5.575   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.321  -4.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.839  -4.919   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.460  -6.411   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.996  -9.364   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      13.345 -10.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.827 -11.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.842  -9.995   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       9.324 -10.256   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.339  -9.072   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.800  -9.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.382  -7.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.001  -6.849   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.900  -5.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.180  -4.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.562  -5.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.663  -6.674   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.872  -7.627   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.390  -7.366   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.923  -5.921   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6    3                                                  
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   17   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26    1                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀N₂

Average Mass

368.6090 Da

Monoisotopic Mass

368.31915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C1[C@@H]2CCCC[C@H]2[C@@H]2\C=C\C=C\[C@@H]3[C@H](C[C@@H]4CCCC[C@@H]34)NCCCN[C@H]12

InChI Identifier

InChI=1S/C25H40N2/c1-3-10-20-18(8-1)16-24-22(20)12-5-6-13-23-21-11-4-2-9-19(21)17-25(23)27-15-7-14-26-24/h5-6,12-13,18-27H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24-,25+/m0/s1

InChI Key

ZKTFUNZCYRUILZ-ROZCUQDQSA-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 dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Hydrocarbon derivative
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

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

8492442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10316977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abdjul DB, Yamazaki H, Kanno S, Takahashi O, Kirikoshi R, Ukai K, Namikoshi M: Haliclonadiamine Derivatives and 6-epi-Monanchorin from the Marine Sponge Halichondria panicea Collected at Iriomote Island. J Nat Prod. 2016 Apr 22;79(4):1149-54. doi: 10.1021/acs.jnatprod.6b00095. Epub 2016 Apr 1. [PubMed:27035556 ]
Liu HB, Imler GH, Baldridge KK, O'Connor RD, Siegel JS, Deschamps JR, Bewley CA: X-ray Crystallography and Unexpected Chiroptical Properties Reassign the Configuration of Haliclonadiamine. J Am Chem Soc. 2020 Feb 12;142(6):2755-2759. doi: 10.1021/jacs.9b12926. Epub 2020 Jan 30. [PubMed:31986017 ]
Liang Z, Sulzmaier FJ, Yoshida WY, Kelly M, Ramos JW, Williams PG: Neopetrocyclamines A and B, polycyclic diamine alkaloids from the sponge Neopetrosia cf exigua. J Nat Prod. 2015 Mar 27;78(3):543-7. doi: 10.1021/np500759r. Epub 2015 Jan 13. [PubMed:25585025 ]
Yamazaki H, Wewengkang DS, Kanno S, Ishikawa M, Rotinsulu H, Mangindaan RE, Namikoshi M: Papuamine and haliclonadiamine, obtained from an Indonesian sponge Haliclona sp., inhibited cell proliferation of human cancer cell lines. Nat Prod Res. 2013;27(11):1012-5. doi: 10.1080/14786419.2012.688050. Epub 2012 May 11. [PubMed:22577938 ]
LOTUS database [Link]

Showing NP-Card for (1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene (NP0290355)

MOL for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

3D MOL for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

3D SDF for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

3D-SDF for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

PDB for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

3D PDB for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

SMILES for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

INCHI for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

Structure for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)

3D Structure for NP0290355 ((1s,2e,4e,6s,7r,12s,14r,20s,22s,27r)-15,19-diazapentacyclo[18.7.0.0⁶,¹⁴.0⁷,¹².0²²,²⁷]heptacosa-2,4-diene)