NP-MRD: Showing NP-Card for 3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate (NP0172855)

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Record Information

Version

2.0

Created at

2022-09-03 09:52:33 UTC

Updated at

2022-09-03 09:52:34 UTC

NP-MRD ID

NP0172855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate

Description

3-[(1R,3R,5R,6R,7Z,10S)-1,10-dihydroxy-10-methyl-3-[(1E,3E)-2-methyl-4-[(5S)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]Decan-6-yl]propyl octanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate is found in Iris hoogiana. Based on a literature review very few articles have been published on 3-[(1R,3R,5R,6R,7Z,10S)-1,10-dihydroxy-10-methyl-3-[(1E,3E)-2-methyl-4-[(5S)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]Decan-6-yl]propyl octanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211522D          

 45 47  0  0  1  0            999 V2000
    8.2242    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6531    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0821    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2255    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2255    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9399    2.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3689    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0834    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7978    2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7978    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0834    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0834    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3689    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544    4.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5123    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2268    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2268    2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0392    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5089    2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5123    2.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1797    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248    1.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4097    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0742   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2537   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5591   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8645   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6850   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0205   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1699   -2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8343   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0139   -2.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6783   -3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5289   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8450   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7640   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0998    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8449    1.9095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0199    1.9095    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  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   11.9040    2.2318    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    1.0354   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7521   -0.2684    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577   -0.3618   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3281    0.4959    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115    0.2727   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    1.0964    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    1.0644   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    2.2985   -0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.0549   -1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.1131   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    0.7921   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    0.5143   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -0.6827    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1167   -1.8558    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -1.9488    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -3.1602    1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -1.0968    2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -0.1088    2.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -2.9204   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -2.7715   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -2.5006   -1.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3109   -3.6576   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -2.6375   -2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.1532   -0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2733   -1.1149    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    0.3633    0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9908    0.6882   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    0.6937    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -0.0979    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.6992    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    1.1560   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7915    1.2394   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4490    1.7340   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6459    2.1130   -2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8996    1.9594   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5082    0.8893   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9702    1.0707    0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3268    2.4328    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4742    0.7996    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3427   -0.7190    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9903    1.4072    2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    0.9084   -0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -0.2255   -1.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2806   -0.1768   -2.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2780    2.8391   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193    2.0040    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7857    2.9578    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5408    0.9438    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4342    1.2008   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3231   -1.1083   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816   -0.1629   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580   -1.4653   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5129    1.5620    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   -0.8029   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1773    0.6906   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.4966    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158    2.1050    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.7704   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.8642   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.8923   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6745    0.7112    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4039    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.4668    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -4.0383    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -3.2462    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -3.1347    2.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   -1.2844    3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -2.7356   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -3.9304    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -3.6778   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -1.8580   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3078    0.8762    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    1.1881   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    0.2108    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0321   -0.0354   -3.3570 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 22 25  1  0
 25 26  1  1
 26 27  1  0
 27 43  1  0
 43 44  1  0
 44 45  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 25 14  1  0
 44 25  1  0
 40 33  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  1
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  1
 44106  1  6
 45107  1  0
 28 83  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  1
 39 97  1  0
 39 98  1  0
 39 99  1  0
 41100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
M  END


  Mrv1652309032211522D          

 45 47  0  0  1  0            999 V2000
    8.2242    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6531    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0821    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2255    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2255    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9399    2.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3689    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0834    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7978    2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7978    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0834    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0834    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3689    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544    4.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5123    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2268    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2268    2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0392    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5089    2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5123    2.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1797    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248    1.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4097    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0742   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2537   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5591   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8645   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6850   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0205   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1699   -2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8343   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0139   -2.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6783   -3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5289   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8450   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7640   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0998    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8449    1.9095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0199    1.9095    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  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0172855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]11C[C@@H](O[C@H]1O)\C=C(/C)\C=C\C1=C(C)CC[C@H](C)C1(C)C)=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O6/c1-9-10-11-12-13-16-35(41)44-23-14-15-34-32(29(4)26-40)21-22-38(8,43)39(34)25-31(45-36(39)42)24-27(2)17-20-33-28(3)18-19-30(5)37(33,6)7/h17,20,24,26,30-31,34,36,42-43H,9-16,18-19,21-23,25H2,1-8H3/b20-17+,27-24+,32-29-/t30-,31-,34+,36+,38-,39-/m0/s1

> <INCHI_KEY>
BYGFDSFPDBVAMG-LDLBKJIOSA-N

> <FORMULA>
C39H62O6

> <MOLECULAR_WEIGHT>
626.919

> <EXACT_MASS>
626.454639716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.46525301184613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,3R,5R,6R,7Z,10S)-1,10-dihydroxy-10-methyl-3-[(1E,3E)-2-methyl-4-[(5S)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
7.79693441

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.481297442788453

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.834954777390534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0700084198031767

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
185.10540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,3R,5R,6R,7Z,10S)-1,10-dihydroxy-10-methyl-3-[(1E,3E)-2-methyl-4-[(5S)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate

> <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      15.352   5.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.685   4.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.019   5.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.353   4.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.687   5.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.020   4.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.354   5.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.688   4.470   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      24.688   2.930   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.021   5.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      27.355   4.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.689   5.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.022   4.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.356   5.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.356   6.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.022   7.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.022   9.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.689   6.780   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.355   7.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      32.690   7.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.023   6.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.023   5.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.540   5.507   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      34.550   3.793   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      32.690   4.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.936   3.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.460   2.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.365   0.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.738  -0.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.207  -0.714   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.644  -1.799   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.175  -1.638   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.080  -2.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.612  -2.723   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.238  -1.316   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.517  -3.969   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.891  -5.375   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.359  -5.536   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.733  -6.943   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.454  -4.291   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.177  -5.152   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.026  -3.714   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      31.920   2.100   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      31.444   3.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.904   3.564   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                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   14   26   44                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   27   44                                                       
CONECT   44   43   25   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
3-[(1R,3R,5R,6R,7Z,10S)-1,10-Dihydroxy-10-methyl-3-[(1E,3E)-2-methyl-4-[(5S)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoic acid	Generator

Chemical Formula

C₃₉H₆₂O₆

Average Mass

626.9190 Da

Monoisotopic Mass

626.45464 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]11C[C@@H](O[C@H]1O)\C=C(/C)\C=C\C1=C(C)CC[C@H](C)C1(C)C)=C(\C)C=O

InChI Identifier

InChI=1S/C39H62O6/c1-9-10-11-12-13-16-35(41)44-23-14-15-34-32(29(4)26-40)21-22-38(8,43)39(34)25-31(45-36(39)42)24-27(2)17-20-33-28(3)18-19-30(5)37(33,6)7/h17,20,24,26,30-31,34,36,42-43H,9-16,18-19,21-23,25H2,1-8H3/b20-17+,27-24+,32-29-/t30-,31-,34+,36+,38-,39-/m0/s1

InChI Key

BYGFDSFPDBVAMG-LDLBKJIOSA-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
Iris hoogiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aldehyde
Organooxygen compound
Organic oxygen compound
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	6.73	ALOGPS
logP	7.8	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	185.11 m³·mol⁻¹	ChemAxon
Polarizability	75.47 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

162858872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate (NP0172855)

MOL for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

3D MOL for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

3D SDF for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

3D-SDF for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

PDB for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

3D PDB for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

SMILES for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

INCHI for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

Structure for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)

3D Structure for NP0172855 (3-[(1r,3r,5r,6r,7z,10s)-1,10-dihydroxy-10-methyl-3-[(1e,3e)-2-methyl-4-[(5s)-2,5,6,6-tetramethylcyclohex-1-en-1-yl]buta-1,3-dien-1-yl]-7-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-6-yl]propyl octanoate)