NP-MRD: Showing NP-Card for 7β,15α-dihydroxy-22(29)-hopene (NP0010404)

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Record Information

Version

1.0

Created at

2021-01-05 19:56:12 UTC

Updated at

2021-07-15 17:06:00 UTC

NP-MRD ID

NP0010404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7β,15α-dihydroxy-22(29)-hopene

Provided By

NPAtlas

Description

7Beta,15alpha-dihydroxy-22(29)-hopene is also known as rel-(7beta,15alpha)-HOP-22(29)-ene-7,15-diol. 7Beta,15alpha-dihydroxy-22(29)-hopene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 7β,15α-dihydroxy-22(29)-hopene is found in Hypocrella. It was first documented in 2011 (PMID: 21995505). Based on a literature review very few articles have been published on 7beta,15alpha-dihydroxy-22(29)-hopene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

 82 86  0  0  0  0            999 V2000
    5.7860    1.2971    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    0.4383   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.0364   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.1168   -0.8307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493   -1.6628   -0.7073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4773   -2.0696   -0.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8833   -0.7589    0.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3132   -0.6398    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.1630   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.5053   -0.8053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5193    1.7096   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7536    2.6124    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.5339    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3949   -0.7862    0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7061   -1.9518    0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7040   -1.9960    0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3680   -0.2319   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2477   -1.6873   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4909   -0.4952    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -2.0588    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -1.2194   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.1662    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5273    0.2884   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    0.4802   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    1.8966   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
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 23 24  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
  9  4  1  0  0  0  0
 31 13  1  0  0  0  0
 15  7  1  0  0  0  0
 31 18  1  0  0  0  0
 27 19  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
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  4 38  1  6  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    5.7860    1.2971    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    0.4383   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.0364   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.1168   -0.8307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493   -1.6628   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -2.0696   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -0.7589    0.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3132   -0.6398    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.1630   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.5053   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1237   -1.2194   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.1662    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5273    0.2884   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    0.4802   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    1.8966   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    1.8274    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    2.0910    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    2.7434    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.8801    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    1.1711   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    2.5113   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    2.4082    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    3.3009   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.0631   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    0.4639   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.4772   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  6
  9  4  1  0
 31 13  1  0
 15  7  1  0
 31 18  1  0
 27 19  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  6
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  1
 28 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END


  Mrv1652307012121323D          

 82 86  0  0  0  0            999 V2000
    5.7860    1.2971    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    0.4383   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.0364   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.1168   -0.8307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493   -1.6628   -0.7073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4773   -2.0696   -0.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8833   -0.7589    0.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3132   -0.6398    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.1630   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.5053   -0.8053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5193    1.7096   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7536    2.6124    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.5339    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414    0.7358    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.7862    0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7061   -1.9518    0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7040   -1.9960    0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3817   -0.6618    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8530   -0.7974   -0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1656   -1.4460   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -1.6836    0.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6788   -1.1667    1.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6453   -0.5201    0.6741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9446    0.6388    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5315    0.8181   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    1.8893    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.5566    0.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8335    1.4924   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3435    1.6964   -0.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0340    2.3545   -1.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    0.3892   -0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2677    0.0008   -1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    1.7503    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    1.6502    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -0.9121    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    0.7560   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680   -0.2319   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.1154   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -1.9780    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -2.1138   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -2.8595    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -2.3012   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    0.3020    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.3720    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -1.0340    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.3719   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    2.2712   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    1.7808   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    2.4377   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    2.4483    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.1731    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.3938    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    1.3647    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.0096   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -2.8710    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.0713    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -2.7166    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -2.5090   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.3579    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -2.4379   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.8441   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -1.6873   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -2.7243    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.7685    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.4952    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -2.0588    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -1.2194   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.1662    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5273    0.2884   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    0.4802   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    1.8966   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    1.8274    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    2.0910    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    2.7434    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.8801    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    1.1711   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    2.5113   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    2.4082    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    3.3009   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.0631   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    0.4639   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.4772   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  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  1  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  1  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
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 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
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
  9  4  1  0  0  0  0
 31 13  1  0  0  0  0
 15  7  1  0  0  0  0
 31 18  1  0  0  0  0
 27 19  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  6  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  6  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  6  0  0  0
 12 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  6  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  1  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  1  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  1  0  0  0
 30 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-18(2)19-12-15-27(5)20(19)16-24(31)29(7)21(27)10-11-22-28(6)14-9-13-26(3,4)23(28)17-25(32)30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
XBRFAHRUYQHJIX-WZJQXFIWSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41038200206783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,6S,9S,10R,13R,14S,19S,21S)-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,21-diol

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
6.217235414000001

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.977183538057787

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369185593358502

> <JCHEM_PKA_STRONGEST_BASIC>
-2.943027449708005

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
132.4238

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,6S,9S,10R,13R,14S,19S,21S)-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,21-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    5.7860    1.2971    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    0.4383   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.0364   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.1168   -0.8307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493   -1.6628   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -2.0696   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -0.7589    0.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3132   -0.6398    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.1630   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.5053   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.7096   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7536    2.6124    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.5339    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414    0.7358    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.7862    0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7061   -1.9518    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.9960    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -0.6618    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8530   -0.7974   -0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1656   -1.4460   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -1.6836    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -1.1667    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -0.5201    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    0.6388    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5315    0.8181   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    1.8893    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.5566    0.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8335    1.4924   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    1.6964   -0.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0340    2.3545   -1.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    0.3892   -0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2677    0.0008   -1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    1.7503    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    1.6502    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -0.9121    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    0.7560   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680   -0.2319   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.1154   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -1.9780    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -2.1138   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -2.8595    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -2.3012   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    0.3020    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.3720    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -1.0340    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.3719   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    2.2712   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    1.7808   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    2.4377   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    2.4483    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.1731    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.3938    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    1.3647    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.0096   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -2.8710    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.0713    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -2.7166    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -2.5090   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.3579    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -2.4379   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.8441   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -1.6873   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -2.7243    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.7685    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.4952    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -2.0588    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -1.2194   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.1662    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5273    0.2884   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    0.4802   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    1.8966   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842    1.8274    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    2.0910    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    2.7434    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.8801    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    1.1711   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    2.5113   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    2.4082    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    3.3009   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.0631   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    0.4639   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.4772   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  6
  9  4  1  0
 31 13  1  0
 15  7  1  0
 31 18  1  0
 27 19  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  6
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  1
 28 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.786   1.297   0.956  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.873   0.438  -0.025  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.280  -0.036  -0.357  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.830  -0.117  -0.831  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.849  -1.663  -0.707  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.477  -2.070  -0.227  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.883  -0.759   0.332  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.313  -0.640   1.704  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.425   0.163  -0.722  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.839   1.505  -0.805  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.519   1.710  -0.136  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.754   2.612   0.944  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.711   0.534   0.240  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.341   0.736   1.712  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.395  -0.786   0.077  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.706  -1.952   0.688  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.704  -1.996   0.148  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.382  -0.662   0.166  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.853  -0.797  -0.117  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.166  -1.446  -1.414  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.424  -1.684   0.985  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.679  -1.167   1.601  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.645  -0.520   0.674  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.945   0.639   0.007  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.532   0.818  -1.350  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.345   1.889   0.813  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.468   0.557   0.078  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.833   1.492  -0.869  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.343   1.696  -0.684  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.034   2.354  -1.913  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.614   0.389  -0.549  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.268   0.001  -1.989  0.00  0.00           C+0
HETATM   33  H   UNK     0       4.880   1.750   1.341  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.690   1.650   1.504  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.551  -0.912   0.268  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.018   0.756  -0.126  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.368  -0.232  -1.445  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.133   0.115  -1.928  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.579  -1.978   0.050  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.108  -2.114  -1.664  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.488  -2.860   0.528  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.863  -2.301  -1.116  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.261   0.302   2.236  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.717  -1.372   2.339  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.359  -1.034   1.847  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.985  -0.372  -1.672  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.580   2.271  -0.498  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.741   1.781  -1.912  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.953   2.438  -0.801  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.617   2.448   1.379  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.315  -0.173   2.299  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.571   1.394   1.815  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.126   1.365   2.236  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.335  -1.010  -1.039  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.218  -2.871   0.261  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.788  -2.071   1.762  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.247  -2.717   0.823  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.711  -2.509  -0.835  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.398  -0.358   1.258  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.653  -2.438  -1.436  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.946  -0.844  -2.311  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.248  -1.687  -1.443  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.580  -2.724   0.640  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.703  -1.769   1.853  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.491  -0.495   2.466  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.206  -2.059   2.052  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.124  -1.219  -0.040  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.503  -0.166   1.317  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.527   0.288  -1.429  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.941   0.480  -2.193  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.797   1.897  -1.563  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.384   1.827   1.153  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.611   2.091   1.614  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.251   2.743   0.095  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.170   0.880   1.122  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.047   1.171  -1.911  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.295   2.511  -0.712  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.128   2.408   0.141  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.289   3.301  -1.767  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.334  -1.063  -2.193  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.718   0.464  -2.294  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.988   0.477  -2.723  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    2    5    9   38                                             
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8    9   15                                             
CONECT    8    7   43   44   45                                             
CONECT    9    7   10    4   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   10   12   13   49                                             
CONECT   12   11   50                                                       
CONECT   13   11   14   15   31                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   16    7   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   31   59                                             
CONECT   19   18   20   21   27                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   67   68                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   72   73   74                                             
CONECT   27   24   28   19   75                                             
CONECT   28   27   29   76   77                                             
CONECT   29   28   30   31   78                                             
CONECT   30   29   79                                                       
CONECT   31   29   32   13   18                                             
CONECT   32   31   80   81   82                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    5.7860    1.2971    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8727    0.4383   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.0364   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.1168   -0.8307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493   -1.6628   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -2.0696   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -0.7589    0.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3132   -0.6398    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.1630   -0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.5053   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.7096   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7536    2.6124    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.5339    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414    0.7358    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.7862    0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7061   -1.9518    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.9960    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -0.6618    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8530   -0.7974   -0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6528   -2.4379   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7027   -1.7685    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2062   -2.0588    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -1.2194   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.1662    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5273    0.2884   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    0.4802   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    1.8966   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  2  4  1  0
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  9  4  1  0
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  1 33  1  0
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 32 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Rel-(7beta,15alpha)-HOP-22(29)-ene-7,15-diol	ChEBI
Rel-(7b,15a)-HOP-22(29)-ene-7,15-diol	Generator
Rel-(7β,15α)-HOP-22(29)-ene-7,15-diol	Generator
7b,15a-Dihydroxy-22(29)-hopene	Generator
7Β,15α-dihydroxy-22(29)-hopene	Generator

Chemical Formula

C₃₀H₅₀O₂

Average Mass

442.7280 Da

Monoisotopic Mass

442.38108 Da

IUPAC Name

(1R,2R,3S,6S,9S,10R,13R,14S,19S,21S)-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,21-diol

Traditional Name

(1R,2R,3S,6S,9S,10R,13R,14S,19S,21S)-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-3,21-diol

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C

InChI Identifier

InChI=1S/C30H50O2/c1-18(2)19-12-15-27(5)20(19)16-24(31)29(7)21(27)10-11-22-28(6)14-9-13-26(3,4)23(28)17-25(32)30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28-,29+,30+/m1/s1

InChI Key

XBRFAHRUYQHJIX-WZJQXFIWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hypocrella	NPAtlas	21995505

Chemical Taxonomy

Classification

Not classified

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	5.6	ALOGPS
logP	6.22	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.42 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009235

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28492130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56602465

PDB ID

Not Available

ChEBI ID

69629

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Sappan M, Chanthaket R, Luangsa-ard JJ, Prabpai S, Kongsaeree P: Lanostane and hopane triterpenes from the entomopathogenic fungus Hypocrella sp. BCC 14524. J Nat Prod. 2011 Oct 28;74(10):2143-50. doi: 10.1021/np200429b. Epub 2011 Oct 13. [PubMed:21995505 ]

Showing NP-Card for 7β,15α-dihydroxy-22(29)-hopene (NP0010404)

MOL for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

3D MOL for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

3D SDF for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

3D-SDF for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

PDB for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

3D PDB for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

SMILES for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

INCHI for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

Structure for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)

3D Structure for NP0010404 (7β,15α-dihydroxy-22(29)-hopene)