NP-MRD: Showing NP-Card for 1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (NP0181945)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 20:33:00 UTC

Updated at

2022-09-03 20:33:01 UTC

NP-MRD ID

NP0181945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

Description

3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-[(oxiran-2-yl)methyl]-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,22H,22aH-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring. 3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-[(oxiran-2-yl)methyl]-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,22H,22aH-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251512482D          

 43 45  0  0  0  0            999 V2000
    1.0996   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    0.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    3.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    3.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    2.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250    1.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    0.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -0.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -0.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    0.4445    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
   -2.8628   -5.0302    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -4.0669    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -3.3862    0.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0615   -4.3806   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -2.3538    0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3856   -3.0367    0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -2.5394    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -2.9436    1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -1.5769   -0.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6458   -2.2120   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -2.9369   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297   -3.4032   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -2.2600    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.2012    0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.1172    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    0.2775    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.3450    0.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9157    2.2514   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.6485   -1.9671 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7981    0.4658   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.7441   -2.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    2.0326    1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    3.1042    1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    4.1825    2.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    3.0540    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.2086    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    3.8267   -0.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    3.9242   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    4.1020   -1.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    3.8532    0.6330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4371    5.0285    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    2.5939    1.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.8070    2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    1.3074    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.8897    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    0.3383   -0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9262    0.4460   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156   -0.7438   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    1.5902   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.1745   -0.7898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.6968   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -1.5160   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -2.1017   -1.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -4.5667    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -5.9820    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -5.2044    3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -3.3373    2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -4.6638    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -2.9333    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -5.1237   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -3.8853   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -4.9833   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -1.7212    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -4.1169    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -0.7253   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.4524   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -2.9425   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -2.4081   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -3.8821   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -4.2855   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566   -3.8019   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -2.5719    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853   -1.8266    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    1.1772   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    3.2149   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    2.5797   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.9085   -2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -0.1726   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -0.0667   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    2.1334    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    3.0519    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    4.5557    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    5.1143    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    3.4334   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    4.0679    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    5.8472    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    4.8009    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    5.3469    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.9896    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    2.8394    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    3.7207    3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.5875    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    0.2141   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -1.6414   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -0.8987   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -0.4855   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    2.4756   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    1.8724   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    1.2220   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    1.0713   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.5669   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    0.0915   -2.5522 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42  5  1  0
 14  9  1  0
 21 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  9 55  1  6
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  6
 20 68  1  0
 20 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 30 75  1  6
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 36 82  1  1
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
M  END


  Mrv1533004251512482D          

 43 45  0  0  0  0            999 V2000
    1.0996   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    0.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    3.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    3.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    2.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250    1.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    0.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -0.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -0.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    0.4445    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0181945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CCCCN2C(=O)C(CC2CO2)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N5O8/c1-8-18(4)24-29(40)34(7)25(17(2)3)30(41)33(6)19(5)26(37)31-13-12-23(36)43-22(15-20-16-42-20)28(39)35-14-10-9-11-21(35)27(38)32-24/h17-22,24-25H,8-16H2,1-7H3,(H,31,37)(H,32,38)

> <INCHI_KEY>
ZYTHYMZQQBWDDS-UHFFFAOYSA-N

> <FORMULA>
C30H49N5O8

> <MOLECULAR_WEIGHT>
607.749

> <EXACT_MASS>
607.358113558

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.29163454078824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-5,8,9-trimethyl-16-[(oxiran-2-yl)methyl]-6-(propan-2-yl)-icosahydro-1H-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.10685899833333293

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.077620953421732

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.447884317000206

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5886851611292556

> <JCHEM_POLAR_SURFACE_AREA>
157.96

> <JCHEM_REFRACTIVITY>
155.57730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-dodecahydro-2H-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.053  -4.103   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.563  -4.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.578  -3.245   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.089  -3.545   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.083  -1.787   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.573  -1.486   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.962   0.084   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.124   1.095   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.618   0.837   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.840   0.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.998   1.356   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.698   2.867   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.240   3.362   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.918   2.347   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.448   2.528   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.527   1.430   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.612   3.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.149   5.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.645   5.548   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.177   5.084   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.510   6.588   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.123   3.446   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.138   4.604   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.643   6.062   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.649   4.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.664   5.462   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.174   5.162   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.669   3.703   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.180   3.403   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.654   2.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.144   2.846   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.150   1.087   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.660   0.787   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.134  -0.071   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.630  -1.529   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.624   0.229   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.119  -1.229   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.165  -2.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.104  -2.387   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       6.609  -0.929   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.152  -2.399   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.098  -0.629   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.603   0.830   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19                                                       
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    5   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₉N₅O₈

Average Mass

607.7490 Da

Monoisotopic Mass

607.35811 Da

IUPAC Name

3-(butan-2-yl)-5,8,9-trimethyl-16-[(oxiran-2-yl)methyl]-6-(propan-2-yl)-icosahydro-1H-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-dodecahydro-2H-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCCN2C(=O)C(CC2CO2)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C30H49N5O8/c1-8-18(4)24-29(40)34(7)25(17(2)3)30(41)33(6)19(5)26(37)31-13-12-23(36)43-22(15-20-16-42-20)28(39)35-14-10-9-11-21(35)27(38)32-24/h17-22,24-25H,8-16H2,1-7H3,(H,31,37)(H,32,38)

InChI Key

ZYTHYMZQQBWDDS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Carbocyclic fatty acids

Alternative Parents

Substituents

Carbocyclic fatty acid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	1.33	ALOGPS
logP	0.11	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	157.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.58 m³·mol⁻¹	ChemAxon
Polarizability	64.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

157510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (NP0181945)

MOL for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D MOL for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D SDF for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D-SDF for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

PDB for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D PDB for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

SMILES for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

INCHI for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

Structure for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D Structure for NP0181945 (1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(oxiran-2-ylmethyl)-3-(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,22h,22ah-pyrido[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)