NP-MRD: Showing NP-Card for [(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate (NP0143211)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-01 21:54:40 UTC

Updated at

2022-09-01 21:54:40 UTC

NP-MRD ID

NP0143211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate

Description

Abieta-8(14),9(11),12-triene-18-ol hexadecanoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. [(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate is found in Juniperus brevifolia. Based on a literature review very few articles have been published on Abieta-8(14),9(11),12-triene-18-ol hexadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223542D          

 38 40  0  0  1  0            999 V2000
    9.7537  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1826  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6116  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0405  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7550  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1839  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8984  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6129  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3274  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0418  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7563  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4708  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4708   -9.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1852  -11.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8997  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6142  -11.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0839  -11.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8963  -10.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7088  -10.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2391  -10.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9569  -11.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7694  -11.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4872  -12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2997  -11.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8300  -12.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5478  -13.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0781  -14.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8906  -13.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7960  -14.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7354  -13.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2051  -12.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3926  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8623  -12.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1445  -11.6428    0.0000 C   0  0  1  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  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
 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  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  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 25 38  1  0  0  0  0
 20 38  1  0  0  0  0
M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   10.9878   -1.8447    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8225   -1.8565    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459   -0.4692    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500   -0.4044   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561   -1.3234   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -1.2935   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401    0.0924   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238    0.5223    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    1.9128    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    2.3351    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    1.4478    2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    1.3955    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.4886    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -0.9519    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.5176    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -1.5254   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -1.9043    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.1692   -1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -1.0435   -2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -0.0689   -2.3394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0869   -0.2743   -3.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    1.3063   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    2.4236   -2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    2.2618   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    0.9137   -1.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3322    0.9839   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    0.6806    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216    1.7314    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366    1.5902    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407    0.3638    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7086    0.2249    3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -0.0726    4.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6986   -0.9096    3.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352   -0.6718    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324   -0.5336    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -1.7588    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.5066   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.1987   -1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5852   -2.7799    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6556   -1.9245    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6204   -0.9427    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -2.5470    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022   -2.2129   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158   -0.1676    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0425    0.2162   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    0.6520   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484   -0.7045   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -1.1968    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -2.3719   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -1.9580   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -1.6596   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.8232   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.0008   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    0.5817    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -0.1920    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.6043   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    1.8981   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    3.4100    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    2.2534    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    0.4373    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.8596    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    1.0620    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    2.4111    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    0.8412    3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    0.5976    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -1.5244    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -0.9946    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -1.0177    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -2.5829    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -2.0701   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.7474   -3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -0.5144   -4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.6327   -4.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.1842   -3.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    1.3318   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    1.4975   -3.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    3.3455   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    2.6460   -3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    2.3314   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    3.0643   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777    1.2372   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    1.8548   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950    0.1031   -2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    2.7316    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2785    2.4383    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2214    1.1749    3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3593   -0.0368    5.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027    0.6880    4.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816   -1.0403    4.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8644   -1.4781    4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4498   -1.5529    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6896   -0.4328    3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   -1.6536    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -2.0063    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -2.6292    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -2.3684   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194   -1.5784   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.0317   -0.2750 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  2  0
 34 30  1  0
 30 29  2  0
 29 28  1  0
 28 27  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 38 20  1  0
 27 35  1  0
 27 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 19 70  1  0
 19 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 38 98  1  1
 37 96  1  0
 37 97  1  0
 36 94  1  0
 36 95  1  0
 34 93  1  0
 29 85  1  0
 28 84  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 33 92  1  0
M  END


  Mrv1652309012223542D          

 38 40  0  0  1  0            999 V2000
    9.7537  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1826  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6116  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0405  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7550  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1839  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8984  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6129  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3274  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0418  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7563  -11.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4708  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4708   -9.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1852  -11.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8997  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6142  -11.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0839  -11.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8963  -10.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7088  -10.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2391  -10.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9569  -11.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7694  -11.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4872  -12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2997  -11.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8300  -12.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5478  -13.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0781  -14.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8906  -13.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7960  -14.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7354  -13.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2051  -12.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3926  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8623  -12.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1445  -11.6428    0.0000 C   0  0  1  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  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
 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  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  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 25 38  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=CC=C21)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34(37)38-28-35(4)25-19-26-36(5)32-23-21-30(29(2)3)27-31(32)22-24-33(35)36/h21,23,27,29,33H,6-20,22,24-26,28H2,1-5H3/t33-,35-,36+/m0/s1

> <INCHI_KEY>
NUXOECWZEZNHAV-REAFWAPUSA-N

> <FORMULA>
C36H60O2

> <MOLECULAR_WEIGHT>
524.874

> <EXACT_MASS>
524.459331172

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.41920126072972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl hexadecanoate

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
12.197354874666667

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033947509106751

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
163.09290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      18.207 -20.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.541 -19.783   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.874 -20.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.208 -19.783   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.542 -20.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.875 -19.783   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.209 -20.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.543 -19.783   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.876 -20.553   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.210 -19.783   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.544 -20.553   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.877 -19.783   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.211 -20.553   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.545 -19.783   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.878 -20.553   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.212 -19.783   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      38.212 -18.243   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      39.546 -20.553   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      40.879 -19.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.213 -20.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.223 -21.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.740 -19.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.256 -18.839   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.246 -20.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.720 -21.466   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.236 -21.198   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.710 -22.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.226 -22.378   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.216 -23.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.689 -25.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.679 -26.185   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.196 -25.917   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.152 -27.632   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.173 -25.272   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.183 -24.093   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.666 -24.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.676 -23.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      43.203 -21.733   0.000  0.00  0.00           C+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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   38                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   38                                             
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35                                                       
CONECT   35   34   27   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   25   20                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
Abieta-8(14),9(11),12-triene-18-ol hexadecanoic acid	Generator

Chemical Formula

C₃₆H₆₀O₂

Average Mass

524.8740 Da

Monoisotopic Mass

524.45933 Da

IUPAC Name

[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl hexadecanoate

Traditional Name

[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=CC=C21)C(C)C

InChI Identifier

InChI=1S/C36H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34(37)38-28-35(4)25-19-26-36(5)32-23-21-30(29(2)3)27-31(32)22-24-33(35)36/h21,23,27,29,33H,6-20,22,24-26,28H2,1-5H3/t33-,35-,36+/m0/s1

InChI Key

NUXOECWZEZNHAV-REAFWAPUSA-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
Juniperus brevifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Cumene
Fatty acid ester
Fatty acyl
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	10.3	ALOGPS
logP	12.2	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	163.09 m³·mol⁻¹	ChemAxon
Polarizability	69.42 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

101840047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate (NP0143211)

MOL for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

3D MOL for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

3D SDF for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

3D-SDF for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

PDB for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

3D PDB for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

SMILES for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

INCHI for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

Structure for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)

3D Structure for NP0143211 ([(1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate)