NP-MRD: Showing NP-Card for (2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid (NP0178644)

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Record Information

Version

2.0

Created at

2022-09-03 16:40:22 UTC

Updated at

2022-09-03 16:40:22 UTC

NP-MRD ID

NP0178644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid

Description

(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]Nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on (2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]Nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218402D          

 51 55  0  0  1  0            999 V2000
    7.7146   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5725   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0014   -3.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0014   -4.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7159   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4303   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4303   -4.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1448   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8593   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738   -2.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2882   -3.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0027   -3.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2849   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   -4.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724   -2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   -2.0911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5151   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1991   -0.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2279    0.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9563    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5282    0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5570    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8574    1.8587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1290    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8862    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6146    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1865    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8492   -1.1726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0488   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6617   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1920   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0973   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3455   -3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633   -4.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1579   -3.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6882   -4.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5007   -4.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0310   -4.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7829   -3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2526   -2.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4401   -3.0685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7223   -2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670   -1.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2849   -2.7230    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
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  4  0  0  0
 14 16  2  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  6  0  0  0
 38 50  1  0  0  0  0
 21 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END

     RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
   11.9888    1.4754    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.1076    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0387    2.2532    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240    2.7289    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    1.8822    2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    1.3800    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    0.4366    0.4704 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8518   -0.8922    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    0.0912    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.3379   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.9526   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.0127   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    0.2035   -2.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.1807   -2.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    0.0324   -4.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.6922   -2.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.0460   -2.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1147   -1.9650   -3.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.3695   -4.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.0779   -2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.6106   -1.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2640   -0.0334   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    0.2762   -1.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0944    1.3931   -1.3742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9584    0.8654   -2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752    1.5803   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    2.7061    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3416    2.8674    1.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9332    1.5729    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3891    3.8463    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0954    3.3698   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4027    4.1075    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.5701    0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0371    2.0480    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -0.1160    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -1.1466    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -2.0618    0.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5441   -1.2874   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -1.8110   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.2573   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -3.7215   -2.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -4.0360   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -5.3325   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -6.2080    0.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3269   -6.4441    2.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -5.6944    1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -4.3530    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -3.4068    0.8768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0191   -3.3723    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.1599   -0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7791    0.8646    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8724    2.5206    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7440    0.8287    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    1.2559    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    0.1628    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5256    0.9212   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854    2.0638   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7388    3.1392    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    3.2427    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    3.6530    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913    1.0479    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3389    0.9670    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    0.7762   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -1.3418    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400   -0.7817    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -1.5870    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295   -0.3472    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    0.2729   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    1.1740   -3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    1.9199   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -0.4411   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.6429   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    0.4126   -5.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -2.2276   -4.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.1973   -3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.9728   -3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    1.7262   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -1.1119   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    0.4311   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581   -0.6092   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    2.3098   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.1981   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1951    3.5305   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8545    2.3296   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8134    5.1339    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2260    3.3593    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8521    4.1300    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    2.1954    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    2.6997   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    2.3430    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.5640    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -0.6581    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5383   -0.5573    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -2.1951    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -5.7801   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -7.2010    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -7.3361    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -5.7211    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -6.4009    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -4.4555    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -3.9324    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -4.0874    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -3.7150    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -2.3510    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    0.3029    0.2914 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
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  5  6  1  0
  6  7  1  0
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  9 10  2  0
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 29 90  1  0
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 34100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  6
 43108  1  0
 44109  1  6
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 49115  1  0
 49116  1  0
 49117  1  0
 51118  1  0
 18 76  1  0
M  END


  Mrv1652309032218402D          

 51 55  0  0  1  0            999 V2000
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    8.4290   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5725   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0014   -3.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0014   -4.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7159   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4303   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4303   -4.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1448   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8593   -3.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738   -2.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2882   -3.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0027   -3.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2849   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   -4.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724   -2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   -2.0911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5151   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1991   -0.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2279    0.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9563    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5282    0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5570    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8574    1.8587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1290    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8862    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6146    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1865    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8492   -1.1726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0488   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6617   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1920   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0973   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3455   -3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633   -4.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1579   -3.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6882   -4.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5007   -4.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0310   -4.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7829   -3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2526   -2.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4401   -3.0685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7223   -2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670   -1.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2849   -2.7230    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
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  4  0  0  0
 14 16  2  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  6  0  0  0
 38 50  1  0  0  0  0
 21 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0178644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC[C@@H](C)\C=C(/C)\C=C\C(O)=N[C@@]1(C[C@H]2C[C@H]([C@@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@H]4C(=C1C(=O)C1=C[C@@H](O)CC[C@]41C)[C@@]23O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H67NO5/c1-10-11-12-13-14-29(4)23-30(5)15-18-38(49)46-44(27-47)26-33-24-36(32(7)17-16-31(6)28(2)3)43(9)22-20-35-39(45(33,43)51)40(44)41(50)37-25-34(48)19-21-42(35,37)8/h15-18,23,25,27-29,31-36,48,51H,10-14,19-22,24,26H2,1-9H3,(H,46,49)/b17-16+,18-15+,30-23+/t29-,31+,32+,33-,34+,35+,36-,42-,43-,44+,45+/m1/s1

> <INCHI_KEY>
TVFMBZOZGJABCW-SQEFBMEBSA-N

> <FORMULA>
C45H67NO5

> <MOLECULAR_WEIGHT>
702.033

> <EXACT_MASS>
701.501924261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.38888142024669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid

> <JCHEM_LOGP>
9.490389446333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.569282776923554

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.312228160669465

> <JCHEM_PKA_STRONGEST_BASIC>
1.6176218790322403

> <JCHEM_POLAR_SURFACE_AREA>
107.19000000000001

> <JCHEM_REFRACTIVITY>
211.46210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2S,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      14.401  -7.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.734  -6.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.068  -7.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.402  -6.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.735  -7.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.069  -6.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.403  -7.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.403  -8.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.736  -6.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.070  -7.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.070  -8.840   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.404  -6.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.737  -7.300   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.071  -6.530   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.071  -4.990   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      30.405  -7.300   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      31.738  -6.530   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.265  -7.977   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.275  -9.157   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      30.748  -5.350   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.275  -3.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.828  -2.102   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.105  -1.241   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.159   0.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.518   1.021   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.853   1.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.906   2.654   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.600   3.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.241   2.747   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.654   5.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.014   5.732   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.348   5.825   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.318  -2.189   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.691  -0.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.835  -1.921   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.825  -3.101   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.298  -4.548   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.782  -4.816   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.255  -6.263   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.245  -7.442   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      33.718  -8.890   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      35.761  -7.175   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.751  -8.355   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.268  -8.087   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      39.258  -9.267   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      38.795  -6.640   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.805  -5.460   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.288  -5.728   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.815  -4.281   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.792  -3.636   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      32.265  -5.083   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20   39                                             
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   23   34   35   50                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39   50                                                  
CONECT   39   38   17   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   42   37   49                                             
CONECT   49   48                                                            
CONECT   50   38   21   33   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(2E,4E,6R)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(2S,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0,.0,.0,]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidate	Generator

Chemical Formula

C₄₅H₆₇NO₅

Average Mass

702.0330 Da

Monoisotopic Mass

701.50192 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC[C@@H](C)\C=C(/C)\C=C\C(O)=N[C@@]1(C[C@H]2C[C@H]([C@@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@H]4C(=C1C(=O)C1=C[C@@H](O)CC[C@]41C)[C@@]23O)C=O

InChI Identifier

InChI=1S/C45H67NO5/c1-10-11-12-13-14-29(4)23-30(5)15-18-38(49)46-44(27-47)26-33-24-36(32(7)17-16-31(6)28(2)3)43(9)22-20-35-39(45(33,43)51)40(44)41(50)37-25-34(48)19-21-42(35,37)8/h15-18,23,25,27-29,31-36,48,51H,10-14,19-22,24,26H2,1-9H3,(H,46,49)/b17-16+,18-15+,30-23+/t29-,31+,32+,33-,34+,35+,36-,42-,43-,44+,45+/m1/s1

InChI Key

TVFMBZOZGJABCW-SQEFBMEBSA-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 ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.49	ChemAxon
pKa (Strongest Acidic)	6.31	ChemAxon
pKa (Strongest Basic)	1.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.19 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	211.46 m³·mol⁻¹	ChemAxon
Polarizability	85.39 Å³	ChemAxon
Number of Rings	5	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

162878430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid (NP0178644)

MOL for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D MOL for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D SDF for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D-SDF for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

PDB for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D PDB for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

SMILES for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

INCHI for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

Structure for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D Structure for NP0178644 ((2e,4e,6r)-n-[(1r,2r,5s,10r,12r,14r,15r,19r)-14-[(2s,3e,5r)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxopentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-6,9(18)-dien-10-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)