NP-MRD: Showing NP-Card for 3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid (NP0230642)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 11:09:44 UTC

Updated at

2022-09-06 11:09:44 UTC

NP-MRD ID

NP0230642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid

Description

3-Hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-N-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]Undecan-2-yl]propyl}-2-methylbutanimidic acid belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid is found in Trididemnum cyclops. 3-Hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-N-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]Undecan-2-yl]propyl}-2-methylbutanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500092D          

 50 52  0  0  0  0            999 V2000
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   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
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   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   -7.8375    0.0000 C   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
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    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   -6.6000    0.0000 C   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
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -8.2500    0.0000 O   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
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 18 19  1  0  0  0  0
 18 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  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
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  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
 42 44  1  0  0  0  0
 34 45  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
 12 50  1  0  0  0  0
  7 50  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
  -13.1303    1.8193    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1545    2.1087    1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1991    1.6633    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0441    0.8417    2.2174 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3454   -0.4794    2.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7990    1.3550    2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5191    0.6334    2.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5449   -0.7973    2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -1.8240    1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -1.3531    0.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0998   -2.3407   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2925    0.0384    0.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8517    0.4680   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    0.5647   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488    0.4255   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    0.8053   -2.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.9269   -3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.1272   -3.1604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2644    0.3992   -3.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.9891   -2.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0078   -1.9102   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.2455   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.9633   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.8317    0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.0560    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.3622    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.9378   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.7206   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2377    0.0006   -0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    0.2697   -0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6101    1.7704   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    2.0911   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    1.4866   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294    0.3126   -0.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7238   -0.8240   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460   -0.4944    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191   -0.0612    1.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0383   -1.0414    2.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7701    0.4159    1.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9049    0.3221    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369   -0.3215   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1037    0.9622    1.8627 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0658   -0.2152    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7739    1.4527    3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -0.2626   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -0.3543   -2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -1.8209   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -2.0601   -1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8981   -2.6781   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879    0.9441    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0965    2.1743    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9212    0.7701    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3439    2.4768    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9486    2.6922    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1834    1.8504    3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0861    1.0172    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1010   -0.6332    3.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6704    2.4206    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8898    1.2191    3.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7298    1.1972    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6318   -0.9670    3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3904   -1.0575    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254   -2.7199    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4699   -2.2260    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694   -1.3701    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1263   -3.3816   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852   -2.3458   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1433   -2.0678   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4173   -0.1629    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039    1.4609   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2237   -0.2215   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    0.9058   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    1.9079   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    1.2963   -4.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666   -0.8668   -4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.1553   -3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -1.6788   -2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -3.0016   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -1.8342   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -1.8749   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -1.8461    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.8528    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -0.6366    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    0.9887   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.9341    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -1.4407    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -1.6231   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.1122   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    2.2762   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.0447   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    1.7872   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    3.2047   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.2441   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    2.3153   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    0.6533    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337   -1.6930    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976   -1.0727   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4348    0.3133   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371   -1.3781   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    0.8356    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459   -1.2385    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366   -0.5917    3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159   -1.9800    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106    0.9687    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663   -1.4207   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3320   -0.1432   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016    0.1924   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6202    1.6673    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6048   -0.0656    3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5092   -1.1588    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8342   -0.2341    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0427    2.3719    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -0.1811   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    0.2453   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -2.3298   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -2.1778   -3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -2.7117   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -3.3016   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -1.8507   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -3.3372   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 34 45  1  0
 30 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 12 50  1  0
 50  7  1  0
 48 28  1  0
 45 30  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  4 56  1  6
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  1
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  1
 11 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  6
 13 70  1  0
 13 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  6
 19 76  1  0
 20 77  1  6
 21 78  1  0
 21 79  1  0
 21 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  6
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  1
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  1
 38101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 41105  1  0
 41106  1  0
 41107  1  0
 42108  1  6
 43109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 46113  1  0
 46114  1  0
 47115  1  0
 47116  1  0
 48117  1  1
 49118  1  0
 49119  1  0
 49120  1  0
M  END


  Mrv1533004201500092D          

 50 52  0  0  0  0            999 V2000
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   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
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   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   -7.8375    0.0000 C   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
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    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   -6.6000    0.0000 C   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
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -8.2500    0.0000 O   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
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 18 19  1  0  0  0  0
 18 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  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
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  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
 42 44  1  0  0  0  0
 34 45  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
 12 50  1  0  0  0  0
  7 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC(O)CC1CCC(C)C(CC(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)C=C(C)C(C)O)O3)CCC2C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H70N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-37,43-45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)

> <INCHI_KEY>
MPAHXQNOKKDZFI-UHFFFAOYSA-N

> <FORMULA>
C40H70N2O8

> <MOLECULAR_WEIGHT>
707.006

> <EXACT_MASS>
706.513217222

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
81.96397784810489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-4-{2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]acetamido}-2-methylbutanamide

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.916302798

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.84054214924523

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.190708629559026

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9489927616546544

> <JCHEM_POLAR_SURFACE_AREA>
146.57999999999998

> <JCHEM_REFRACTIVITY>
198.74970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-4-{2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]acetamido}-2-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.669 -13.860   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      17.338 -14.630   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007 -13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.341 -15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.008 -15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.676 -15.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.676 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.009 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.009 -13.090   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      37.343 -15.400   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.674 -15.400   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   50                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   45   46                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34   30                                                       
CONECT   46   30   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   28   49                                                  
CONECT   49   48                                                            
CONECT   50   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-N-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidate	Generator

Chemical Formula

C₄₀H₇₀N₂O₈

Average Mass

707.0060 Da

Monoisotopic Mass

706.51322 Da

IUPAC Name

3-hydroxy-N-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-4-{2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]acetamido}-2-methylbutanamide

Traditional Name

3-hydroxy-N-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-4-{2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]acetamido}-2-methylbutanamide

CAS Registry Number

Not Available

SMILES

CC=CC(O)CC1CCC(C)C(CC(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)C=C(C)C(C)O)O3)CCC2C)O1

InChI Identifier

InChI=1S/C40H70N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-37,43-45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)

InChI Key

MPAHXQNOKKDZFI-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

Species Name	Source	Reference
Trididemnum cyclops	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Oxane
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Organopnictogen compound
Alcohol
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.75	ALOGPS
logP	4.92	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	146.58 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	198.75 m³·mol⁻¹	ChemAxon
Polarizability	81.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73838097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid (NP0230642)

MOL for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

3D MOL for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

3D SDF for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

3D-SDF for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

PDB for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

3D PDB for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

SMILES for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

INCHI for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

Structure for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)

3D Structure for NP0230642 (3-hydroxy-4-({1-hydroxy-2-[6-(2-hydroxypent-3-en-1-yl)-3-methyloxan-2-yl]ethylidene}amino)-n-{3-[8-(6-hydroxy-3,5-dimethylhept-4-en-1-yl)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-2-methylbutanimidic acid)