NP-MRD: Showing NP-Card for 7,8-dihydro-11-dehydroxycimicidanol (NP0041576)

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Record Information

Version

2.0

Created at

2021-06-20 23:27:18 UTC

Updated at

2021-06-30 00:16:10 UTC

NP-MRD ID

NP0041576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8-dihydro-11-dehydroxycimicidanol

Provided By

JEOL Database JEOL Logo

Description

(24R)-3beta-Hydroxy-24,25-epoxy-9beta,19-cyclolanostane-16,23-dione belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 7,8-dihydro-11-dehydroxycimicidanol is found in Cimicifuga heracleifolia. 7,8-dihydro-11-dehydroxycimicidanol was first documented in 2012 (Nian, Y., et al.). Based on a literature review very few articles have been published on (24R)-3beta-Hydroxy-24,25-epoxy-9beta,19-cyclolanostane-16,23-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101273D          

 80 85  0  0  0  0            999 V2000
    0.4431    3.9240    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    3.2701   -0.6124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3933    4.0528   -1.5896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8728    3.7389   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.4001   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    3.8731   -2.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4901    5.1447   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    4.8450   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1987    5.7317   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.5856   -3.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.7418   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2680    1.0360   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    1.5003   -2.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3396   -1.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9220   -0.6102   -0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4904   -1.1597    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.6066    0.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7680   -3.0525   -0.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9148   -3.9634    0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9188   -4.1121    1.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0219   -5.0697    2.1951 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8837   -6.4799    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -4.5815    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -5.2032    3.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8347   -5.9887    4.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -3.8569    4.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6652   -2.9489    3.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8992   -2.7620    2.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8183   -1.6354    1.9650 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3408   -1.5102    1.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5164   -0.5195    2.4528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0139    0.7632    1.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365    0.8175    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7006    1.2900   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    3.6134    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    3.6732    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    5.0153    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    3.4331   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    5.1331   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    3.8677   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    2.9832   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    6.0513   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    5.2081   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    6.6363   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    4.0551   -3.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    5.5275   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    3.9765   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    1.5949   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.2887   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.0612   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -2.0214   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.4299   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.4938    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.3097   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -3.4423    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -3.0923   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -4.9393   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -3.5665   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -4.5825    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -6.4759    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -7.1959    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -6.8667    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -4.4815    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.6162    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -5.2909    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -5.7398    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -6.0732    5.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -4.0204    5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -3.3651    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -3.3811    4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9990    4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -1.7960    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.9971    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.1999    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.0592    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.8768    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    1.6184    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.3393   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.6493    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    2.2868    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 17 15  1  0  0  0  0
 21 24  1  0  0  0  0
 33 32  1  0  0  0  0
 21 22  1  6  0  0  0
 32 31  1  0  0  0  0
 11  2  1  0  0  0  0
 33 15  1  0  0  0  0
  2  3  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 17  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  6  0  0  0
 30 17  1  0  0  0  0
 15 16  1  1  0  0  0
 33 34  1  1  0  0  0
 28 20  1  0  0  0  0
  2  1  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 14  1  0  0  0  0
 21 23  1  0  0  0  0
 14 12  1  0  0  0  0
 11 48  1  1  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 11 33  1  0  0  0  0
  4  5  2  0  0  0  0
 28 30  1  0  0  0  0
  4  6  1  0  0  0  0
 28 27  1  0  0  0  0
  6  8  1  0  0  0  0
 20 19  1  0  0  0  0
  8  9  1  1  0  0  0
 27 26  1  0  0  0  0
  8 10  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 25 67  1  0  0  0  0
 20 59  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 17 54  1  6  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 24 66  1  6  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
  2 38  1  6  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 16 51  1  0  0  0  0
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 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 23 63  1  0  0  0  0
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  6 41  1  6  0  0  0
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  9 44  1  0  0  0  0
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 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    0.4431    3.9240    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    3.2701   -0.6124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3933    4.0528   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    3.7389   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.4001   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    3.8731   -2.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4901    5.1447   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    4.8450   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1987    5.7317   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.5856   -3.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.7418   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2680    1.0360   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    1.5003   -2.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3396   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.6102   -0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4904   -1.1597    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.6066    0.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7680   -3.0525   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -3.9634    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -4.1121    1.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0219   -5.0697    2.1951 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8837   -6.4799    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -4.5815    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -5.2032    3.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8347   -5.9887    4.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -3.8569    4.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -2.9489    3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.7620    2.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8183   -1.6354    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -1.5102    1.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5164   -0.5195    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.7632    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.8175    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7006    1.2900   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    3.6134    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5046    5.0153    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    3.4331   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    5.1331   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6353    2.9832   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8642   -3.5665   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -4.5825    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -6.4759    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -7.1959    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -6.8667    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -4.4815    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.6162    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -5.2909    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -5.7398    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -6.0732    5.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -4.0204    5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -3.3651    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -3.3811    4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9990    4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -1.7960    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.9971    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.1999    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.0592    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.8768    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    1.6184    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.3393   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.6493    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    2.2868    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 17 15  1  0
 21 24  1  0
 33 32  1  0
 21 22  1  6
 32 31  1  0
 11  2  1  0
 33 15  1  0
  2  3  1  0
 19 18  1  0
  3  4  1  0
 18 17  1  0
 28 29  1  1
 30 29  1  6
 30 17  1  0
 15 16  1  1
 33 34  1  1
 28 20  1  0
  2  1  1  0
 26 24  1  0
 24 25  1  0
 15 14  1  0
 21 23  1  0
 14 12  1  0
 11 48  1  1
 12 11  1  0
 12 13  2  0
 11 33  1  0
  4  5  2  0
 28 30  1  0
  4  6  1  0
 28 27  1  0
  6  8  1  0
 20 19  1  0
  8  9  1  1
 27 26  1  0
  8 10  1  0
 30 31  1  0
  6  7  1  0
  8  7  1  0
 25 67  1  0
 20 59  1  1
 19 57  1  0
 19 58  1  0
 18 55  1  0
 18 56  1  0
 17 54  1  6
 32 76  1  0
 32 77  1  0
 31 74  1  0
 31 75  1  0
 14 49  1  0
 14 50  1  0
 27 70  1  0
 27 71  1  0
 26 68  1  0
 26 69  1  0
 24 66  1  6
 22 60  1  0
 22 61  1  0
 22 62  1  0
  2 38  1  6
  3 39  1  0
  3 40  1  0
 29 72  1  0
 29 73  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
  6 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
M  END


  Mrv1652306212101273D          

 80 85  0  0  0  0            999 V2000
    0.4431    3.9240    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    3.2701   -0.6124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3933    4.0528   -1.5896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8728    3.7389   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.4001   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    3.8731   -2.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4901    5.1447   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    4.8450   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1987    5.7317   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.5856   -3.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.7418   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2680    1.0360   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    1.5003   -2.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3396   -1.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9220   -0.6102   -0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4904   -1.1597    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.6066    0.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7680   -3.0525   -0.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9148   -3.9634    0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9188   -4.1121    1.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0219   -5.0697    2.1951 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8837   -6.4799    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -4.5815    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -5.2032    3.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8347   -5.9887    4.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -3.8569    4.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6652   -2.9489    3.8505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8992   -2.7620    2.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8183   -1.6354    1.9650 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3408   -1.5102    1.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5164   -0.5195    2.4528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0139    0.7632    1.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365    0.8175    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7006    1.2900   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    3.6134    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    3.6732    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    5.0153    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    3.4331   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    5.1331   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    3.8677   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    2.9832   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    6.0513   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    5.2081   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    6.6363   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    4.0551   -3.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    5.5275   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    3.9765   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    1.5949   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.2887   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.0612   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -2.0214   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.4299   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.4938    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.3097   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -3.4423    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -3.0923   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -4.9393   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -3.5665   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -4.5825    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -6.4759    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -7.1959    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -6.8667    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -4.4815    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.6162    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -5.2909    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -5.7398    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -6.0732    5.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -4.0204    5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -3.3651    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -3.3811    4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9990    4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -1.7960    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.9971    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.1999    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.0592    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.8768    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    1.6184    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.3393   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.6493    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    2.2868    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 17 15  1  0  0  0  0
 21 24  1  0  0  0  0
 33 32  1  0  0  0  0
 21 22  1  6  0  0  0
 32 31  1  0  0  0  0
 11  2  1  0  0  0  0
 33 15  1  0  0  0  0
  2  3  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 17  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  6  0  0  0
 30 17  1  0  0  0  0
 15 16  1  1  0  0  0
 33 34  1  1  0  0  0
 28 20  1  0  0  0  0
  2  1  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 14  1  0  0  0  0
 21 23  1  0  0  0  0
 14 12  1  0  0  0  0
 11 48  1  1  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 11 33  1  0  0  0  0
  4  5  2  0  0  0  0
 28 30  1  0  0  0  0
  4  6  1  0  0  0  0
 28 27  1  0  0  0  0
  6  8  1  0  0  0  0
 20 19  1  0  0  0  0
  8  9  1  1  0  0  0
 27 26  1  0  0  0  0
  8 10  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 25 67  1  0  0  0  0
 20 59  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 17 54  1  6  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 24 66  1  6  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
  2 38  1  6  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
  6 41  1  6  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-17(14-18(31)24-26(4,5)34-24)23-19(32)15-28(7)21-9-8-20-25(2,3)22(33)10-11-29(20)16-30(21,29)13-12-27(23,28)6/h17,20-24,33H,8-16H2,1-7H3/t17-,20+,21+,22+,23+,24+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
ZQTCNCRNSHEBBU-YEJBPYNDSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.562922558817846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.982111478666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489408976606207

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.5235269894496

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349758619735602

> <JCHEM_POLAR_SURFACE_AREA>
66.9

> <JCHEM_REFRACTIVITY>
132.00209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    0.4431    3.9240    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    3.2701   -0.6124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3933    4.0528   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    3.7389   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.4001   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    3.8731   -2.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4901    5.1447   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    4.8450   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1987    5.7317   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.5856   -3.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.7418   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2680    1.0360   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    1.5003   -2.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3396   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.6102   -0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4904   -1.1597    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.6066    0.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7680   -3.0525   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -3.9634    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -4.1121    1.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0219   -5.0697    2.1951 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8837   -6.4799    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -4.5815    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -5.2032    3.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8347   -5.9887    4.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -3.8569    4.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -2.9489    3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.7620    2.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8183   -1.6354    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -1.5102    1.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5164   -0.5195    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.7632    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.8175    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7006    1.2900   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    3.6134    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    3.6732    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    5.0153    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    3.4331   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    5.1331   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    3.8677   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    2.9832   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    6.0513   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    5.2081   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    6.6363   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    4.0551   -3.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    5.5275   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    3.9765   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    1.5949   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.2887   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.0612   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -2.0214   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.4299   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.4938    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.3097   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -3.4423    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -3.0923   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -4.9393   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -3.5665   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -4.5825    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -6.4759    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -7.1959    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -6.8667    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -4.4815    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.6162    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -5.2909    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -5.7398    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -6.0732    5.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -4.0204    5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -3.3651    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -3.3811    4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9990    4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -1.7960    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.9971    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.1999    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.0592    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.8768    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    1.6184    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.3393   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.6493    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    2.2868    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 17 15  1  0
 21 24  1  0
 33 32  1  0
 21 22  1  6
 32 31  1  0
 11  2  1  0
 33 15  1  0
  2  3  1  0
 19 18  1  0
  3  4  1  0
 18 17  1  0
 28 29  1  1
 30 29  1  6
 30 17  1  0
 15 16  1  1
 33 34  1  1
 28 20  1  0
  2  1  1  0
 26 24  1  0
 24 25  1  0
 15 14  1  0
 21 23  1  0
 14 12  1  0
 11 48  1  1
 12 11  1  0
 12 13  2  0
 11 33  1  0
  4  5  2  0
 28 30  1  0
  4  6  1  0
 28 27  1  0
  6  8  1  0
 20 19  1  0
  8  9  1  1
 27 26  1  0
  8 10  1  0
 30 31  1  0
  6  7  1  0
  8  7  1  0
 25 67  1  0
 20 59  1  1
 19 57  1  0
 19 58  1  0
 18 55  1  0
 18 56  1  0
 17 54  1  6
 32 76  1  0
 32 77  1  0
 31 74  1  0
 31 75  1  0
 14 49  1  0
 14 50  1  0
 27 70  1  0
 27 71  1  0
 26 68  1  0
 26 69  1  0
 24 66  1  6
 22 60  1  0
 22 61  1  0
 22 62  1  0
  2 38  1  6
  3 39  1  0
  3 40  1  0
 29 72  1  0
 29 73  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
  6 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.443   3.924   0.775  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.519   3.270  -0.612  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.393   4.053  -1.590  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.873   3.739  -1.499  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.445   3.400  -0.469  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.632   3.873  -2.764  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.490   5.145  -3.429  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.789   4.845  -2.903  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.199   5.732  -1.768  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.823   4.586  -3.954  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.243   1.742  -0.546  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.268   1.036  -1.909  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.195   1.500  -2.945  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.901  -0.340  -1.850  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.922  -0.610  -0.333  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.490  -1.160   0.047  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.026  -1.607   0.109  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.768  -3.053  -0.336  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.915  -3.963   0.094  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.919  -4.112   1.622  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.022  -5.070   2.195  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.884  -6.480   1.571  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.453  -4.582   1.884  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.799  -5.203   3.733  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.835  -5.989   4.324  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.729  -3.857   4.455  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.665  -2.949   3.850  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.899  -2.762   2.359  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.818  -1.635   1.965  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.341  -1.510   1.623  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.516  -0.520   2.453  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.014   0.763   1.766  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.236   0.818   0.250  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.701   1.290  -0.004  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.276   3.613   1.409  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.489   3.673   1.290  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.505   5.015   0.702  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.535   3.433  -0.992  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.281   5.133  -1.435  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.059   3.868  -2.617  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.635   2.983  -3.382  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.346   6.051  -1.160  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.906   5.208  -1.117  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.687   6.636  -2.145  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.677   4.055  -3.521  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.183   5.527  -4.380  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.429   3.977  -4.774  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.763   1.595  -0.141  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.901  -0.289  -2.288  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.296  -1.061  -2.406  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.756  -2.021  -0.576  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.290  -0.430  -0.101  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.551  -1.494   1.085  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.943  -1.310  -0.420  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.836  -3.442   0.089  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.669  -3.092  -1.427  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.766  -4.939  -0.380  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.864  -3.567  -0.280  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.953  -4.582   1.867  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.119  -6.476   0.501  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.567  -7.196   2.041  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.866  -6.867   1.691  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.620  -4.481   0.807  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.675  -3.616   2.346  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.203  -5.291   2.253  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.857  -5.740   3.909  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.637  -6.073   5.273  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.513  -4.020   5.518  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.709  -3.365   4.431  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.669  -3.381   4.006  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.686  -1.999   4.394  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.535  -1.796   1.166  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.227  -0.997   2.743  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.088  -0.200   3.333  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.652  -1.059   2.859  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.053   0.877   1.998  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.495   1.618   2.254  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.943   1.339  -1.070  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.446   0.649   0.470  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.875   2.287   0.413  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2   11    3    1   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    8    7   41                                             
CONECT    7    6    8                                                       
CONECT    8    6    9   10    7                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   45   46   47                                             
CONECT   11    2   48   12   33                                             
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12   49   50                                             
CONECT   15   17   33   16   14                                             
CONECT   16   15   51   52   53                                             
CONECT   17   15   18   30   54                                             
CONECT   18   19   17   55   56                                             
CONECT   19   18   20   57   58                                             
CONECT   20   21   28   19   59                                             
CONECT   21   20   24   22   23                                             
CONECT   22   21   60   61   62                                             
CONECT   23   21   63   64   65                                             
CONECT   24   21   26   25   66                                             
CONECT   25   24   67                                                       
CONECT   26   24   27   68   69                                             
CONECT   27   28   26   70   71                                             
CONECT   28   29   20   30   27                                             
CONECT   29   28   30   72   73                                             
CONECT   30   29   17   28   31                                             
CONECT   31   32   30   74   75                                             
CONECT   32   33   31   76   77                                             
CONECT   33   32   15   34   11                                             
CONECT   34   33   78   79   80                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
    0.4431    3.9240    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    3.2701   -0.6124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3933    4.0528   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    3.7389   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.4001   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    3.8731   -2.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4901    5.1447   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    4.8450   -2.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1987    5.7317   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    4.5856   -3.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.7418   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2680    1.0360   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    1.5003   -2.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3396   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.6102   -0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0262   -1.6066    0.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7680   -3.0525   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -3.9634    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -4.1121    1.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0219   -5.0697    2.1951 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8837   -6.4799    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -4.5815    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -5.2032    3.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8347   -5.9887    4.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -3.8569    4.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -2.9489    3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.7620    2.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8183   -1.6354    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -1.5102    1.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5164   -0.5195    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.7632    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.8175    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7006    1.2900   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2904   -0.4299   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.4938    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.3097   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -3.4423    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694   -3.0923   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -4.9393   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -3.5665   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -4.5825    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -6.4759    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -7.1959    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -6.8667    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -4.4815    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.6162    2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -5.2909    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -5.7398    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -6.0732    5.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -4.0204    5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094   -3.3651    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -3.3811    4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9990    4.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -1.7960    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.9971    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.1999    3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.0592    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.8768    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    1.6184    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.3393   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.6493    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    2.2868    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 17 15  1  0
 21 24  1  0
 33 32  1  0
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  2  3  1  0
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  3  4  1  0
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  1 35  1  0
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 23 64  1  0
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  9 44  1  0
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 10 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
(24R)-3b-Hydroxy-24,25-epoxy-9b,19-cyclolanostane-16,23-dione	Generator
(24R)-3Β-hydroxy-24,25-epoxy-9β,19-cyclolanostane-16,23-dione	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-one

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O4/c1-17(14-18(31)24-26(4,5)34-24)23-19(32)15-28(7)21-9-8-20-25(2,3)22(33)10-11-29(20)16-30(21,29)13-12-27(23,28)6/h17,20-24,33H,8-16H2,1-7H3/t17-,20+,21+,22+,23+,24+,27-,28+,29-,30+/m1/s1

InChI Key

ZQTCNCRNSHEBBU-YEJBPYNDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea heracleifolia	JEOL database	Nian, Y., et al, Tetrahedron, 68, 6521 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
23-oxosteroid
3-hydroxysteroid
Hydroxysteroid
16-oxosteroid
Oxosteroid
3-beta-hydroxysteroid
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	4.25	ALOGPS
logP	4.98	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	18.52	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132 m³·mol⁻¹	ChemAxon
Polarizability	55.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

60194872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nian, Y., et al. (2012). Nian, Y., et al, Tetrahedron, 68, 6521 (2012). Tetrahedron.

Showing NP-Card for 7,8-dihydro-11-dehydroxycimicidanol (NP0041576)

MOL for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

3D MOL for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

3D SDF for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

3D-SDF for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

PDB for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

3D PDB for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

SMILES for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

INCHI for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

Structure for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)

3D Structure for NP0041576 (7,8-dihydro-11-dehydroxycimicidanol)