NP-MRD: Showing NP-Card for 12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone (NP0217751)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 18:11:57 UTC

Updated at

2022-09-05 18:11:58 UTC

NP-MRD ID

NP0217751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone

Description

12-Benzyl-6,18,26-tris(butan-2-yl)-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 12-Benzyl-6,18,26-tris(butan-2-yl)-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513192D          

 60 61  0  0  0  0            999 V2000
   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   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    4.5375    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   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    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730    6.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3394    7.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
 45 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 15 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

131132  0  0  0  0  0  0  0  0999 V2000
    3.3321   -7.3152   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -5.8550   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -5.3040   -0.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5135   -6.1451    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -3.8328   -0.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0599   -3.5820   -0.9378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -2.6969   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -1.8709   -1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -2.6932    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -3.7307    1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -4.7239    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -3.8677    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -5.0351   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -2.7522   -0.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8056   -3.4071   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542   -2.4896   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884   -2.0607   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8782   -1.2076   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8758   -0.7382   -2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586   -1.1422   -2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.9958   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -2.0603    1.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -2.9140    2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -0.6715    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -0.2614    1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    0.3969    0.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0359    0.8900   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    1.4061    1.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    2.8001    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    3.4206    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    3.6787    0.7982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2687    4.7896    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9306    5.6502    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    4.3488   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323    5.6044   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    4.1378    1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    5.2924    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    6.1561    2.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    5.6468    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    7.0361   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    4.8345   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.4579    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    2.7358   -0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3217    3.1111   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    2.8890    0.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6942    3.6596    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.5484    0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6376    1.4499   -0.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6170    2.5404   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    1.5450   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    1.4251   -2.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    0.4794    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.4935    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -0.4848    1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.6373    1.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0165   -1.2335    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -2.3900    0.1585 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -2.4533   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -3.0749   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -3.0575   -1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -7.4962   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -7.5509   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -8.0063   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -5.3526   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -5.8988   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -5.4017    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -7.2000    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -5.8168    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -6.0052    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -3.5866    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -4.0839   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -2.8187    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -1.6833    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -5.7171    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -4.6341    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -4.6112    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -2.0695   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -4.1831    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124   -3.9902   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9457   -2.3966    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6839   -0.8939   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6547   -0.0602   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -0.7559   -3.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -2.3135   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635   -3.9481    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -2.6137    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -2.8766    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.0229    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.3521   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -0.0103   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    1.5720   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    1.0021    2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    3.1130   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    5.4506   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    6.7405    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    5.4059    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    5.5636    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    3.8691   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    3.7253   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    5.3589   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    6.3890   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    5.9743   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    7.1214   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    7.3140   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    7.7060    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    5.1874   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    3.4397    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    2.9124    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    1.6451   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    3.8730   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    3.4911   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    3.0536    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    3.8607    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    4.6431    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964    1.5335    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    0.4714   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    2.2170   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661    2.6060    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924    3.5177   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835    0.7490   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.5731   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    2.3662   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    1.1273   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    0.6521   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -2.3379    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -0.8334    3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -0.5923    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -2.1925    2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -1.7980   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961   -3.4684   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -2.1553    0.6864 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
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 59  5  1  0
 21 16  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  1
  4 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  1
  6 71  1  0
  9 72  1  0
  9 73  1  0
 11 74  1  0
 11 75  1  0
 11 76  1  0
 14 77  1  6
 15 78  1  0
 15 79  1  0
 17 80  1  0
 18 81  1  0
 19 82  1  0
 20 83  1  0
 21 84  1  0
 23 85  1  0
 23 86  1  0
 23 87  1  0
 26 88  1  6
 27 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 31 93  1  6
 40103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  6
 44110  1  0
 45111  1  6
 46112  1  0
 46113  1  0
 46114  1  0
 47115  1  1
 55125  1  1
 56126  1  0
 56127  1  0
 56128  1  0
 58129  1  0
 58130  1  0
 58131  1  0
 48116  1  6
 49117  1  0
 49118  1  0
 49119  1  0
 50120  1  0
 50121  1  0
 51122  1  0
 51123  1  0
 51124  1  0
 32 94  1  6
 33 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 35102  1  0
M  END


  Mrv1533004191513192D          

 60 61  0  0  0  0            999 V2000
   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   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    4.5375    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   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    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730    6.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3394    7.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
 45 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 15 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)CN(C)C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C)NC(=O)C(OC(=O)C(C)=CCC(O)C(C)C(OC(=O)C(C)N(C)C1=O)C(C)CC)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H71N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h17-22,26-28,30-32,34-35,37-39,51H,14-16,23-25H2,1-13H3,(H,46,53)(H,47,52)

> <INCHI_KEY>
VOJKUGWTQYFABB-UHFFFAOYSA-N

> <FORMULA>
C45H71N5O10

> <MOLECULAR_WEIGHT>
842.088

> <EXACT_MASS>
841.520093506

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.80316559894464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-benzyl-6,18,26-tris(butan-2-yl)-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.811179265333336

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.680010311394135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.103583379323776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8791874760750398

> <JCHEM_POLAR_SURFACE_AREA>
191.95999999999998

> <JCHEM_REFRACTIVITY>
227.46220000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-benzyl-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      30.675  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.675  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.341  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      29.341  10.780   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.341   9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      30.675   8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      26.674   9.240   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      25.340   6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      22.673   8.470   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.339  10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      18.672   9.240   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      16.004  10.780   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      16.004  13.860   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.243  11.844   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      21.339  15.400   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      26.674  15.400   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.634  14.497   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.633   6.293   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   57                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   53                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    5   51                                                  
CONECT   51   50                                                            
CONECT   52   45                                                            
CONECT   53   41   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   15   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₁N₅O₁₀

Average Mass

842.0880 Da

Monoisotopic Mass

841.52009 Da

IUPAC Name

12-benzyl-6,18,26-tris(butan-2-yl)-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

Traditional Name

12-benzyl-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)CN(C)C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C)NC(=O)C(OC(=O)C(C)=CCC(O)C(C)C(OC(=O)C(C)N(C)C1=O)C(C)CC)C(C)CC

InChI Identifier

InChI=1S/C45H71N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h17-22,26-28,30-32,34-35,37-39,51H,14-16,23-25H2,1-13H3,(H,46,53)(H,47,52)

InChI Key

VOJKUGWTQYFABB-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 branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Alkadiene
Unsaturated aliphatic hydrocarbon
Olefin
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.89	ALOGPS
logP	4.81	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	191.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	227.46 m³·mol⁻¹	ChemAxon
Polarizability	91.8 Å³	ChemAxon
Number of Rings	2	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

75577026

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone (NP0217751)

MOL for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D MOL for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D SDF for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D-SDF for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

PDB for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D PDB for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

SMILES for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

INCHI for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

Structure for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D Structure for NP0217751 (12-benzyl-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-6,18,26-tris(sec-butyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)