NP-MRD: Showing NP-Card for (1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione (NP0303742)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 18:21:22 UTC

Updated at

2022-09-10 18:21:23 UTC

NP-MRD ID

NP0303742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione

Description

NSC347811 belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Based on a literature review very few articles have been published on NSC347811.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220212D          

 36 41  0  0  1  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 33  1  6  0  0  0
  5 36  1  0  0  0  0
 19 36  1  0  0  0  0
M  END

     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
   -3.2687   -3.8446    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644   -2.6467    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -2.5020   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.8145    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.6137    1.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0009    0.3317    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    1.2181   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    2.1005   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    2.9614   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    3.8236   -2.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    3.8077   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    2.9263   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    2.0553   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    1.1979    0.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    1.2087    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.3448    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.4292    1.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    1.1523   -0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.1198   -0.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8882    0.1197   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    0.1670    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    0.4010    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.4502    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    0.6873    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    0.8744   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    0.8177   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.5824   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.5385   -2.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    0.7328   -3.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.3096   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.2677   -2.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -0.0264    1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -1.0359    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -2.4085    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.8692    3.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.9335    0.7833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2573   -3.8650    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -4.7801    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -3.8006    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -2.8338   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.5033   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -3.2088   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -2.0782    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -0.0952    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    2.9591   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    4.5132   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    4.4662   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467    2.9081   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923    2.1914    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    0.5214    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380    0.8258   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -0.6557   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    0.3056    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    0.7298    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400    1.0593   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    0.9644   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -0.0020   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.5049   -4.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    1.7337   -3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -2.5086    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -3.1577    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -2.5407    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -1.5064    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.2144    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.1939    3.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -1.9997    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 30  1  0
 30 31  2  0
 30 20  1  0
 20 21  2  0
 21 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 19  1  0
 19 18  1  0
 18  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  6 16  1  0
 16 17  2  0
 16 14  1  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19 20  1  0
  8  7  1  0
 27 22  1  0
  5 36  1  0
  8 13  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  6
 19 52  1  6
  5 44  1  1
  4 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 12 48  1  0
 11 47  1  0
 10 46  1  0
  9 45  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
M  END


  Mrv1652309102220212D          

 36 41  0  0  1  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 33  1  6  0  0  0
  5 36  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C2=C(OC(C)(C)[C@@H]3[C@H]2OC2=C([C@H]3C=C(C)C)C(=O)N(C)C3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H30N2O4/c1-16(2)15-19-22-25(17-11-7-9-13-20(17)31(5)28(22)33)35-27-23-26(36-30(3,4)24(19)27)18-12-8-10-14-21(18)32(6)29(23)34/h7-15,19,24,27H,1-6H3/t19-,24+,27+/m1/s1

> <INCHI_KEY>
LBLJNMFGSWDKRO-WMEMMNBJSA-N

> <FORMULA>
C30H30N2O4

> <MOLECULAR_WEIGHT>
482.58

> <EXACT_MASS>
482.220557454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.48424230673584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,14S,15S)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{16,25}.0^{19,24}]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione

> <JCHEM_LOGP>
2.9438632836666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.0009609775172707558

> <JCHEM_POLAR_SURFACE_AREA>
59.08

> <JCHEM_REFRACTIVITY>
141.0908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14S,15S)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{16,25}.0^{19,24}]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.327  -3.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.347  -3.440   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    6   17                                                  
CONECT   17   16                                                            
CONECT   18    7   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   20   31                                                  
CONECT   31   30                                                            
CONECT   32   21   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33    5   19                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀N₂O₄

Average Mass

482.5800 Da

Monoisotopic Mass

482.22056 Da

IUPAC Name

(1R,14S,15S)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{16,25}.0^{19,24}]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione

Traditional Name

(1R,14S,15S)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{16,25}.0^{19,24}]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2=C(OC(C)(C)[C@@H]3[C@H]2OC2=C([C@H]3C=C(C)C)C(=O)N(C)C3=CC=CC=C23)C2=CC=CC=C12

InChI Identifier

InChI=1S/C30H30N2O4/c1-16(2)15-19-22-25(17-11-7-9-13-20(17)31(5)28(22)33)35-27-23-26(36-30(3,4)24(19)27)18-12-8-10-14-21(18)32(6)29(23)34/h7-15,19,24,27H,1-6H3/t19-,24+,27+/m1/s1

InChI Key

LBLJNMFGSWDKRO-WMEMMNBJSA-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 pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Dihydroquinolone
Aromatic monoterpenoid
Dihydroquinoline
Monoterpenoid
Pyranopyridine
Alkyl aryl ether
Pyridinone
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous ester
Lactam
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.94	ChemAxon
pKa (Strongest Basic)	0.00096	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.08 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	141.09 m³·mol⁻¹	ChemAxon
Polarizability	53.48 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

297662

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

335878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione (NP0303742)

MOL for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D MOL for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D SDF for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D-SDF for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

PDB for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D PDB for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

SMILES for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

INCHI for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

Structure for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D Structure for NP0303742 ((1r,14s,15s)-4,13,13,18-tetramethyl-15-(2-methylprop-1-en-1-yl)-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)