NP-MRD: Showing NP-Card for 36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one (NP0167422)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 02:59:51 UTC

Updated at

2022-09-03 02:59:51 UTC

NP-MRD ID

NP0167422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one

Description

36-(Hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 36-(Hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171511072D          

 53 53  0  0  0  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    3.5724   -2.8875    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
    2.8579   -4.1250    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
  7 53  1  0  0  0  0
M  END

     RDKit          3D

135135  0  0  0  0  0  0  0  0999 V2000
   10.2596    1.1145    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640   -0.1153   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438   -0.3892    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -1.5320    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -1.6265   -0.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3439   -1.6586   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -0.7525   -0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6435    0.7097   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    1.3246    0.6656 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9888    2.4706    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.7447    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    3.0022   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    4.2140    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    5.3944   -0.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9885    6.2356   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    6.1385    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    7.0631   -0.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6165    8.3346   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    7.1961    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    5.9084    0.2680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3867    5.4095    1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    6.1462   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    5.0913    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    5.4699   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7880    5.0983    0.6874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3531    5.4781    1.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722    3.6137    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848    3.3311   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    1.9021   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0988    1.0375    0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2475    1.7314    0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4632   -0.2715   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8297   -1.4025    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6772   -2.6523   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -3.4003   -0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3427   -3.4893    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435   -4.7911   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659   -5.7876    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -6.1739   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -5.8814    0.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4537   -6.1743    1.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -6.6876   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -6.5518    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -5.8765   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -6.1605    0.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4295   -7.0361   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -4.8880    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -4.3916   -0.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4750   -4.9957   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -2.8824   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -2.2632    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -2.8358    1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.0914    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008    1.5867   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    0.8126    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    1.8554    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647    0.2427   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669   -0.9329   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    0.5782    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674   -0.6447    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623   -1.6448    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545   -2.4929    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -2.6959   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -2.4855   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161   -0.6957   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965   -1.9534   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.9776   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    1.0978   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    1.2473   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    0.5519    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    2.5712    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    1.8991    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.8796    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    2.8874   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    3.2474   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    4.4829    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    4.0014    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    5.0193   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    7.1821   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    6.7698    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    5.3917    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    6.6865   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    8.9886    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    7.5180    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    7.9808   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    5.1990   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    6.2006    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    6.0235   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    7.1345   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    4.1103   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    4.9910    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782    4.8868   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    6.5614   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7443    5.6205    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    6.4502    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    3.2524    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602    3.1104    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227    4.0483   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989    3.5108    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131    1.5164   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    1.8898   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4904    0.8495    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9601    1.1204    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5708   -0.3827   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0920   -0.2440   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4486   -1.5668    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8169   -1.0483    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230   -3.3372   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6706   -2.4757   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372   -2.8335   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137   -4.0445    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5259   -5.0713   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059   -4.7401   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -6.7241    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -5.4249    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -5.6238   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -7.2573   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -4.7874    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -5.5044    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -6.3025   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -7.7313   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -7.5771    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -6.0432    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -4.7813   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -6.3276   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -6.6169    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -7.8123   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -4.1173    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -5.1216    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -4.7362   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -6.0601   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -5.0073   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -4.4064   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -2.4995   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -2.6258   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53  7  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  1
  6 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  6
  8 68  1  0
  8 69  1  0
  9 70  1  1
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  6
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  6
 18 83  1  0
 19 84  1  0
 19 85  1  0
 20 86  1  6
 21 87  1  0
 22 88  1  0
 22 89  1  0
 23 90  1  0
 23 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  6
 26 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 30102  1  1
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  6
 36111  1  0
 37112  1  0
 37113  1  0
 38114  1  0
 38115  1  0
 39116  1  0
 39117  1  0
 40118  1  1
 41119  1  0
 42120  1  0
 42121  1  0
 43122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 45126  1  1
 46127  1  0
 47128  1  0
 47129  1  0
 48130  1  6
 49131  1  0
 49132  1  0
 49133  1  0
 50134  1  0
 50135  1  0
M  END


  Mrv1533004171511072D          

 53 53  0  0  0  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    3.5724   -2.8875    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
    2.8579   -4.1250    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
  7 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)C1CC(O)CCCC(O)CC(O)CC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CC(C)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H82O11/c1-4-5-12-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-20-35(46)18-8-16-33(44)14-6-13-32(43)15-7-17-34(45)19-9-21-36(47)25-30(2)26-42(52)53-41/h30-41,43-51H,4-29H2,1-3H3

> <INCHI_KEY>
ROFXLRMRNXXAJM-UHFFFAOYSA-N

> <FORMULA>
C42H82O11

> <MOLECULAR_WEIGHT>
763.107

> <EXACT_MASS>
762.58571346

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
89.75098486187801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.157126497000001

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.014170028500004

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.552970315334331

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6254239419784241

> <JCHEM_POLAR_SURFACE_AREA>
208.36999999999998

> <JCHEM_REFRACTIVITY>
209.59980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.004 -21.560   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   53                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    7                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₈₂O₁₁

Average Mass

763.1070 Da

Monoisotopic Mass

762.58571 Da

IUPAC Name

36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one

Traditional Name

36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one

CAS Registry Number

Not Available

SMILES

CCCCC(C)C1CC(O)CCCC(O)CC(O)CC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CC(C)CC(=O)O1

InChI Identifier

InChI=1S/C42H82O11/c1-4-5-12-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-20-35(46)18-8-16-33(44)14-6-13-32(43)15-7-17-34(45)19-9-21-36(47)25-30(2)26-42(52)53-41/h30-41,43-51H,4-29H2,1-3H3

InChI Key

ROFXLRMRNXXAJM-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.2	ALOGPS
logP	4.16	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-0.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	208.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	209.6 m³·mol⁻¹	ChemAxon
Polarizability	89.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

73837352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one (NP0167422)

MOL for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

3D MOL for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

3D SDF for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

3D-SDF for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

PDB for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

3D PDB for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

SMILES for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

INCHI for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

Structure for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)

3D Structure for NP0167422 (36-(hexan-2-yl)-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacontan-2-one)