NP-MRD: Showing NP-Card for (13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene (NP0247854)

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Record Information

Version

2.0

Created at

2022-09-07 09:51:12 UTC

Updated at

2022-09-07 09:51:12 UTC

NP-MRD ID

NP0247854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene

Description

Isopsylloborine A belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. Based on a literature review very few articles have been published on Isopsylloborine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211512D          

 28 34  0  0  1  0            999 V2000
   -1.9588   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -0.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3471    0.3532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0952    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -0.3298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4559   -0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2116   -2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -1.4378    0.0000 N   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
  7  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  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 24 27  1  1  0  0  0
 15 27  1  0  0  0  0
 20 27  1  6  0  0  0
 12 28  1  0  0  0  0
  4 28  1  0  0  0  0
  8 28  1  0  0  0  0
M  END

     RDKit          3D

 68 74  0  0  0  0  0  0  0  0999 V2000
    3.9901    2.5177    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    1.9456    1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9382    0.8624    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.5357   -0.7110 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8684   -0.3075   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -1.0783   -2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -1.8054   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.4682   -0.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3304   -1.9228   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -1.7799    1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.8242    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.3874    0.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8482    1.4905    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.8327    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.1060    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.0410    1.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4528   -1.8914    1.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1901   -3.3701    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -1.7166    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.2138    0.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7480    0.0962   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.8520   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    1.9723   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.2504   -1.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1010    2.2926   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    2.2263   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    0.3988   -0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.0603   -0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    3.5927    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.9209    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    2.4993    3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    2.7892    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    1.2707    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -0.0516    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    1.5310   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -0.9467   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.3872   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -0.3744   -3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.7813   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -1.6718   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -2.9108   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -2.0786    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -2.9786   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -1.2890   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -2.7128    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -0.4490    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.3026    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    1.2412    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.4199    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.5778    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.6252    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -3.6264    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -3.8617    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -3.7972    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -2.3053    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -2.0247   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    0.1175    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    0.6763   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -0.8725   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038    1.3630   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    0.2258   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    2.4520   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    2.7126   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.6743   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    2.2678   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    3.3384   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    2.8077    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    2.6630   -0.2726 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  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
 12 13  1  1
 12 28  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 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
 24 27  1  0
 13  2  1  0
 26 14  1  0
 28  4  1  0
 27 15  1  0
 28  8  1  0
 27 20  1  0
 16 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
 10 45  1  1
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 16 50  1  1
 17 51  1  1
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 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  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
M  END


  Mrv1652309072211512D          

 28 34  0  0  1  0            999 V2000
   -1.9588   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -0.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3471    0.3532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0952    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -0.3298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4559   -0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2116   -2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -1.4378    0.0000 N   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
  7  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  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 24 27  1  1  0  0  0
 15 27  1  0  0  0  0
 20 27  1  6  0  0  0
 12 28  1  0  0  0  0
  4 28  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2CCCC3CC4CC(C1)(N23)C1=C2[C@H]4[C@H](C)C[C@@H]3CCC[C@@H](CC1)N23

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N2/c1-16-11-21-7-4-8-22-13-18-15-26(14-16,28(21)22)23-10-9-19-5-3-6-20-12-17(2)24(18)25(23)27(19)20/h16-22,24H,3-15H2,1-2H3/t16?,17-,18?,19+,20+,21?,22?,24+,26?/m1/s1

> <INCHI_KEY>
KLTXXHYHNIRYFN-FEHWAIEDSA-N

> <FORMULA>
C26H40N2

> <MOLECULAR_WEIGHT>
380.62

> <EXACT_MASS>
380.319149296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.803237162491634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13S,14R,16S,20S)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1^{2,6}.1^{2,12}.0^{13,23}.0^{20,24}.0^{10,26}]hexacos-1(23)-ene

> <JCHEM_LOGP>
4.7869843183333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.3614932094823935

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
117.14099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(13S,14R,16S,20S)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1^{2,6}.1^{2,12}.0^{13,23}.0^{20,24}.0^{10,26}]hexacos-1(23)-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.656  -7.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.696  -5.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.046  -5.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.130  -3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.543  -2.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.686  -1.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.432  -0.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.089  -1.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.962  -0.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.568  -0.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.844  -2.118   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.164  -3.361   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.369  -4.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.318  -3.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.657  -2.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.059  -0.719   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.648   0.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.178   1.959   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.185   0.712   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.015  -0.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.584  -0.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.414  -1.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.677  -3.222   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.071  -3.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.262  -4.689   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.694  -4.710   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.254  -2.010   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -3.771  -2.684   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   28                                             
CONECT   13   12    2                                                       
CONECT   14   12   15   26                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   14                                                       
CONECT   27   24   15   20                                                  
CONECT   28   12    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀N₂

Average Mass

380.6200 Da

Monoisotopic Mass

380.31915 Da

IUPAC Name

(13S,14R,16S,20S)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1^{2,6}.1^{2,12}.0^{13,23}.0^{20,24}.0^{10,26}]hexacos-1(23)-ene

Traditional Name

(13S,14R,16S,20S)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1^{2,6}.1^{2,12}.0^{13,23}.0^{20,24}.0^{10,26}]hexacos-1(23)-ene

CAS Registry Number

Not Available

SMILES

CC1CC2CCCC3CC4CC(C1)(N23)C1=C2[C@H]4[C@H](C)C[C@@H]3CCC[C@@H](CC1)N23

InChI Identifier

InChI=1S/C26H40N2/c1-16-11-21-7-4-8-22-13-18-15-26(14-16,28(21)22)23-10-9-19-5-3-6-20-12-17(2)24(18)25(23)27(19)20/h16-22,24H,3-15H2,1-2H3/t16?,17-,18?,19+,20+,21?,22?,24+,26?/m1/s1

InChI Key

KLTXXHYHNIRYFN-FEHWAIEDSA-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 quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizidines

Sub Class

Not Available

Direct Parent

Quinolizidines

Alternative Parents

Substituents

Quinolizidine
Azaspirodecane
Tetrahydropyridine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Enamine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen 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	4.79	ChemAxon
pKa (Strongest Basic)	7.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	117.14 m³·mol⁻¹	ChemAxon
Polarizability	46.8 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

100940966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene (NP0247854)

MOL for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

3D MOL for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

3D SDF for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

3D-SDF for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

PDB for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

3D PDB for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

SMILES for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

INCHI for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

Structure for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)

3D Structure for NP0247854 ((13s,14r,16s,20s)-4,14-dimethyl-24,26-diazaheptacyclo[14.6.2.1²,⁶.1²,¹².0¹³,²³.0²⁰,²⁴.0¹⁰,²⁶]hexacos-1(23)-ene)