NP-MRD: Showing NP-Card for 8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione (NP0162342)

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Record Information

Version

2.0

Created at

2022-09-02 20:42:40 UTC

Updated at

2022-09-02 20:42:40 UTC

NP-MRD ID

NP0162342

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione

Description

8,24-Dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]Triaconta-12,18(28)-diene-3,19-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]Triaconta-12,18(28)-diene-3,19-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222422D          

 48 56  0  0  0  0            999 V2000
   12.5865    3.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4056    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5318    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6790    3.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7798    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046    2.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982    1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2381    0.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6856   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0066   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1359    0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    3.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    4.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919    5.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600    6.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7009    6.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    3.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -0.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    1.2195    0.0000 C   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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 15 23  1  0  0  0  0
 10 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 34 48  1  0  0  0  0
  8 48  1  0  0  0  0
 25 48  1  0  0  0  0
M  END

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
    2.1974    5.7712   -4.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    4.9662   -4.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    4.1883   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    3.3004   -3.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.4654   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    1.3896   -1.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1877    0.2962   -2.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.5827   -1.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2556   -0.5363    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.6738    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.9932    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    2.1614    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.1693    2.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0462   -0.9273    3.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -1.3997    2.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7640   -2.6217    2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -3.8472    2.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4437   -4.9257    2.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -3.8353    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -4.1760    2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -4.9546    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -2.6647    0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -1.7022    0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8860    1.7149   -0.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3977    1.3391   -0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1384    1.4446    0.9172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4644    2.2237    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    2.2261    2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    2.9660    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    2.9282    4.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.5238    4.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    0.2124    1.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.8132    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.9298   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -2.0642   -1.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3280   -2.6826   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -2.3736   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -2.2091    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -3.6406   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -1.2389   -1.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8851   -0.3527   -0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -0.4523   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.5327   -2.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5644   -1.6588   -3.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.1170   -3.2363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2609    0.1439   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.2212   -3.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.0294   -1.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8612    6.0340   -3.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    5.2625   -5.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    6.7439   -5.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    5.5622   -3.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    4.2349   -4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    4.9479   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    3.6143   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    3.9440   -3.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7822    3.1819   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    2.0486   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    0.8870   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8900    0.1066    3.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -2.7280    3.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.4752    2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -4.1038    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -5.2351    3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -3.4933    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -4.0861    3.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -5.2003    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -4.5258   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -5.7918    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -5.2664    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -2.1144    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2286    3.2692    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0916    3.9941    2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0
 10 24  1  0
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 25 26  1  0
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 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
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 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  1
 44 45  1  0
 45 46  1  0
 46 47  2  0
 48 46  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 24  6  1  0
 48 25  1  0
 15 13  1  0
 23 15  1  0
 48  8  1  0
 23  9  1  0
 48 34  1  0
 43 35  1  0
 45 43  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  1
  8 61  1  6
 24 74  1  1
 25 75  1  6
 26 76  1  1
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 33 88  1  0
 35 89  1  6
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  6
 41 97  1  0
 42 98  1  0
 42 99  1  0
 45100  1  1
 13 62  1  1
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  6
M  END


  Mrv1652309022222422D          

 48 56  0  0  0  0            999 V2000
   12.5865    3.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4056    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5318    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6790    3.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7798    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046    2.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982    1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2381    0.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6856   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0066   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1359    0.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    3.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    4.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919    5.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600    6.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7009    6.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    3.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -0.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    1.2195    0.0000 C   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  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 15 23  1  0  0  0  0
 10 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 34 48  1  0  0  0  0
  8 48  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1OC2C3=C(C1C1C(CCCCC)OC=C4C5OC(C)(C)C(O)CC55OC5C(=O)C214)C(=O)C1OC11CC(O)C(C)(C)OC31

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O10/c1-7-9-11-13-19-23-24-25(30-37(32(47-37)27(24)41)16-22(40)35(5,6)46-30)31(44-19)38-18(17-43-20(26(23)38)14-12-10-8-2)29-36(33(48-36)28(38)42)15-21(39)34(3,4)45-29/h17,19-23,26,29-33,39-40H,7-16H2,1-6H3

> <INCHI_KEY>
QOGRHXMXZZVQKH-UHFFFAOYSA-N

> <FORMULA>
C38H52O10

> <MOLECULAR_WEIGHT>
668.824

> <EXACT_MASS>
668.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.30396403452286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0^{2,12}.0^{2,16}.0^{4,6}.0^{6,11}.0^{18,28}.0^{20,22}.0^{22,27}]triaconta-12,18(28)-diene-3,19-dione

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.447233699666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.2015896354031

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.601715956679438

> <JCHEM_PKA_STRONGEST_BASIC>
-3.277589601375264

> <JCHEM_POLAR_SURFACE_AREA>
136.58

> <JCHEM_REFRACTIVITY>
172.2502

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0^{2,12}.0^{2,16}.0^{4,6}.0^{6,11}.0^{18,28}.0^{20,22}.0^{22,27}]triaconta-12,18(28)-diene-3,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      23.495   5.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.962   5.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.290   4.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.659   3.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.863   2.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.956   2.452   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.345   0.828   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.621   0.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.780   1.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.045   3.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.850   4.413   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.334   5.853   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.389   4.373   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.928   4.332   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.124   3.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.663   2.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.398   1.626   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.978   1.058   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.593   0.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.946  -0.723   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.679  -1.410   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.054   0.353   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.319   1.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.114   3.942   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.359   3.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.060   5.452   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.025   7.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.057   8.806   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.292   9.853   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.045  11.403   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.242  12.373   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.546   5.902   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.808   4.499   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.967   2.886   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.454   2.245   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.051   3.009   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.518   2.678   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.542   3.976   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.863   2.759   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.217   1.152   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.803   0.262   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.494   0.282   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.056   0.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.249  -0.962   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.469  -0.109   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.687   0.879   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.930  -0.731   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.548   2.276   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   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   15                                                       
CONECT   15   14   13   16   23                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22    9   15                                                  
CONECT   24   10    6   25                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   35   44   45                                             
CONECT   44   43   45                                                       
CONECT   45   44   43   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   34    8   25                                             
MASTER        0    0    0    0    0    0    0    0   48    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₁₀

Average Mass

668.8240 Da

Monoisotopic Mass

668.35605 Da

IUPAC Name

8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0^{2,12}.0^{2,16}.0^{4,6}.0^{6,11}.0^{18,28}.0^{20,22}.0^{22,27}]triaconta-12,18(28)-diene-3,19-dione

Traditional Name

8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0^{2,12}.0^{2,16}.0^{4,6}.0^{6,11}.0^{18,28}.0^{20,22}.0^{22,27}]triaconta-12,18(28)-diene-3,19-dione

CAS Registry Number

Not Available

SMILES

CCCCCC1OC2C3=C(C1C1C(CCCCC)OC=C4C5OC(C)(C)C(O)CC55OC5C(=O)C214)C(=O)C1OC11CC(O)C(C)(C)OC31

InChI Identifier

InChI=1S/C38H52O10/c1-7-9-11-13-19-23-24-25(30-37(32(47-37)27(24)41)16-22(40)35(5,6)46-30)31(44-19)38-18(17-43-20(26(23)38)14-12-10-8-2)29-36(33(48-36)28(38)42)15-21(39)34(3,4)45-29/h17,19-23,26,29-33,39-40H,7-16H2,1-6H3

InChI Key

QOGRHXMXZZVQKH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Cyclohexenone
Oxepane
Oxane
Pyran
Ketone
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	3.92	ALOGPS
logP	3.45	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.25 m³·mol⁻¹	ChemAxon
Polarizability	72.3 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

75605040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione (NP0162342)

MOL for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

3D MOL for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

3D SDF for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

3D-SDF for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

PDB for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

3D PDB for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

SMILES for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

INCHI for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

Structure for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)

3D Structure for NP0162342 (8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0²,¹².0²,¹⁶.0⁴,⁶.0⁶,¹¹.0¹⁸,²⁸.0²⁰,²².0²²,²⁷]triaconta-12,18(28)-diene-3,19-dione)