NP-MRD: Showing NP-Card for oxirapentyn D (NP0041605)

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Record Information

Version

2.0

Created at

2021-06-20 23:28:41 UTC

Updated at

2021-06-30 00:16:13 UTC

NP-MRD ID

NP0041605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oxirapentyn D

Provided By

JEOL Database JEOL Logo

Description

(1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-yn-1-yl)-5,8,10,13-tetraoxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]Tetradecane-3,12,14-triol belongs to the class of organic compounds known as ortho esters. Ortho esters are compounds having the general structure RC(OR')3 ( R' not H), or the structure C(OR')4 ( R' not H). oxirapentyn D is found in Isaria felina (DC.) Fr. oxirapentyn D was first documented in 2012 (Smetanina, O. F., et al.). Based on a literature review very few articles have been published on (1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-yn-1-yl)-5,8,10,13-tetraoxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]Tetradecane-3,12,14-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101283D          

 49 52  0  0  0  0            999 V2000
   -4.2177   -5.6556    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -4.3292    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -3.7150    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -3.4719    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.7387    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.8351    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0581   -2.5812    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.2822   -1.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6525   -0.4564   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.6376   -0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8074    1.4602   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.1883    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.5984    1.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100    0.2668    0.8508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0958    1.3562    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.3000    1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5226    1.6455    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    3.4201    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.8646    0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0411    3.7563   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.7551   -0.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1897    0.7735   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4440    1.4862   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.4163   -1.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9524   -1.1437   -1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -6.3423    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -6.0929    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -3.0383    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -4.4710    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -3.1425    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.1592    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.1101   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    2.3216    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    0.8593   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    1.8372   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.8923    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.3357    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.3844    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.1677    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    0.8622    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8454    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    4.2259    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    3.0294    3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.4615   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    3.2091    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    1.2253   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.2123   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.0210   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.9169   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 24  8  1  0  0  0  0
 16 17  1  1  0  0  0
  8  6  1  0  0  0  0
  6  5  1  1  0  0  0
  6 13  1  0  0  0  0
  5  4  3  0  0  0  0
 22 21  1  6  0  0  0
  4  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  1  2  3  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 22 14  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
 23 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14 37  1  6  0  0  0
 10 11  1  1  0  0  0
 24 48  1  6  0  0  0
  8 32  1  6  0  0  0
 13 36  1  1  0  0  0
 19 44  1  6  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 25 49  1  0  0  0  0
 20 45  1  0  0  0  0
  7 31  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.2177   -5.6556    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -4.3292    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -3.7150    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -3.4719    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.7387    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.8351    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0581   -2.5812    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.2822   -1.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6525   -0.4564   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.6376   -0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8074    1.4602   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.1883    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.5984    1.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100    0.2668    0.8508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0958    1.3562    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.3000    1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5226    1.6455    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    3.4201    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.8646    0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0411    3.7563   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.7551   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.7735   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4440    1.4862   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.4163   -1.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9524   -1.1437   -1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -6.3423    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -6.0929    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -3.0383    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -4.4710    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -3.1425    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.1592    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.1101   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    2.3216    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    0.8593   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    1.8372   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.8923    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.3357    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.3844    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.1677    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    0.8622    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8454    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    4.2259    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    3.0294    3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.4615   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    3.2091    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7042    2.2123   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.0210   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.9169   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 19 20  1  0
 22 24  1  0
 24  8  1  0
 16 17  1  1
  8  6  1  0
  6  5  1  1
  6 13  1  0
  5  4  3  0
 22 21  1  6
  4  2  1  0
 14 15  1  0
  2  1  2  3
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  2  3  1  0
 16 19  1  0
 16 18  1  0
 19 21  1  0
 13 12  1  0
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 22 14  1  0
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 23 10  1  0
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  8 32  1  6
 13 36  1  1
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  7 31  1  0
 17 38  1  0
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  1 26  1  0
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  3 30  1  0
 18 41  1  0
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 18 43  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END


  Mrv1652306212101283D          

 49 52  0  0  0  0            999 V2000
   -4.2177   -5.6556    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -4.3292    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -3.7150    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -3.4719    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.7387    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.8351    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0581   -2.5812    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.2822   -1.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6525   -0.4564   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.6376   -0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8074    1.4602   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.1883    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.5984    1.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100    0.2668    0.8508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0958    1.3562    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.3000    1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5226    1.6455    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    3.4201    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.8646    0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0411    3.7563   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.7551   -0.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1897    0.7735   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4440    1.4862   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.4163   -1.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9524   -1.1437   -1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -6.3423    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -6.0929    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -3.0383    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -4.4710    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -3.1425    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.1592    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.1101   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    2.3216    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    0.8593   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    1.8372   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.8923    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.3357    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.3844    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.1677    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    0.8622    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8454    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    4.2259    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    3.0294    3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.4615   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    3.2091    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    1.2253   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.2123   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.0210   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.9169   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 24  8  1  0  0  0  0
 16 17  1  1  0  0  0
  8  6  1  0  0  0  0
  6  5  1  1  0  0  0
  6 13  1  0  0  0  0
  5  4  3  0  0  0  0
 22 21  1  6  0  0  0
  4  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  1  2  3  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 22 14  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
 23 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14 37  1  6  0  0  0
 10 11  1  1  0  0  0
 24 48  1  6  0  0  0
  8 32  1  6  0  0  0
 13 36  1  1  0  0  0
 19 44  1  6  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 25 49  1  0  0  0  0
 20 45  1  0  0  0  0
  7 31  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]23O[C@]4(O[C@@]([H])([C@]2([H])O[H])[C@](O[H])(C#CC(=C([H])[H])C([H])([H])[H])[C@]([H])(O4)[C@]3([H])OC1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O7/c1-9(2)6-7-17(21)12-11(20)18-8-10(19)15(3,4)22-14(18)13(17)24-16(5,23-12)25-18/h10-14,19-21H,1,8H2,2-5H3/t10-,11+,12+,13-,14+,16+,17-,18-/m1/s1

> <INCHI_KEY>
MJQXSOWPXAGTAX-QTCMRCDBSA-N

> <FORMULA>
C18H24O7

> <MOLECULAR_WEIGHT>
352.383

> <EXACT_MASS>
352.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10374411461973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-yn-1-yl)-5,8,10,13-tetraoxatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecane-3,12,14-triol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.6621849863333344

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.884479102550603

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.115756114248622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.276926851722436

> <JCHEM_POLAR_SURFACE_AREA>
97.61000000000001

> <JCHEM_REFRACTIVITY>
85.63390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-yn-1-yl)-5,8,10,13-tetraoxatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecane-3,12,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.2177   -5.6556    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -4.3292    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -3.7150    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -3.4719    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.7387    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.8351    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0581   -2.5812    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.2822   -1.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6525   -0.4564   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.6376   -0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8074    1.4602   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.1883    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.5984    1.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100    0.2668    0.8508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0958    1.3562    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.3000    1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5226    1.6455    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    3.4201    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.8646    0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0411    3.7563   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.7551   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.7735   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4440    1.4862   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.4163   -1.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9524   -1.1437   -1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -6.3423    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -6.0929    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -3.0383    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -4.4710    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -3.1425    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.1592    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.1101   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    2.3216    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    0.8593   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    1.8372   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.8923    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.3357    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.3844    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.1677    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    0.8622    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8454    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    4.2259    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    3.0294    3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.4615   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    3.2091    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    1.2253   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.2123   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.0210   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.9169   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 19 20  1  0
 22 24  1  0
 24  8  1  0
 16 17  1  1
  8  6  1  0
  6  5  1  1
  6 13  1  0
  5  4  3  0
 22 21  1  6
  4  2  1  0
 14 15  1  0
  2  1  2  3
 15 16  1  0
  2  3  1  0
 16 19  1  0
 16 18  1  0
 19 21  1  0
 13 12  1  0
  6  7  1  0
 22 14  1  0
 22 23  1  0
 24 25  1  0
  8  9  1  0
 23 10  1  0
  9 10  1  0
 12 10  1  0
 14 37  1  6
 10 11  1  1
 24 48  1  6
  8 32  1  6
 13 36  1  1
 19 44  1  6
 21 46  1  0
 21 47  1  0
 25 49  1  0
 20 45  1  0
  7 31  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 11 33  1  0
 11 34  1  0
 11 35  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      -4.218  -5.656   1.207  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.362  -4.329   1.347  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.623  -3.715   1.881  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.285  -3.472   0.974  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.386  -2.739   0.662  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.283  -1.835   0.285  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.058  -2.581   0.352  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.480  -1.282  -1.152  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.652  -0.456  -1.206  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.533   0.638  -0.296  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.807   1.460  -0.394  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.412   0.188   1.049  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.218  -0.598   1.213  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.010   0.267   0.851  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.096   1.356   1.782  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.156   2.300   1.532  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.523   1.646   1.797  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.957   3.420   2.565  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.071   2.865   0.086  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.041   3.756  -0.052  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.931   1.755  -0.963  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.190   0.774  -0.592  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.444   1.486  -0.655  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.272  -0.416  -1.578  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.952  -1.144  -1.645  0.00  0.00           O+0
HETATM   26  H   UNK     0      -5.014  -6.342   1.477  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.304  -6.093   0.816  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.062  -3.038   1.140  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.376  -4.471   2.129  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.413  -3.143   2.791  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.124  -3.159   1.138  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.596  -2.110  -1.861  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.772   2.322   0.282  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.684   0.859  -0.128  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.954   1.837  -1.412  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.159  -0.892   2.268  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.919  -0.336   0.946  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.330   2.384   1.757  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.538   1.168   2.783  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.759   0.862   1.071  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.051   3.845   2.504  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.686   4.226   2.432  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.056   3.029   3.584  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.964   3.462  -0.133  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.849   3.209   0.033  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.886   1.225  -1.060  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.704   2.212  -1.935  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.474  -0.021  -2.582  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.894  -1.917  -1.043  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    5    2                                                       
CONECT    5    6    4                                                       
CONECT    6    8    5   13    7                                             
CONECT    7    6   31                                                       
CONECT    8   24    6    9   32                                             
CONECT    9    8   10                                                       
CONECT   10   23    9   12   11                                             
CONECT   11   10   33   34   35                                             
CONECT   12   13   10                                                       
CONECT   13   14    6   12   36                                             
CONECT   14   13   15   22   37                                             
CONECT   15   14   16                                                       
CONECT   16   17   15   19   18                                             
CONECT   17   16   38   39   40                                             
CONECT   18   16   41   42   43                                             
CONECT   19   20   16   21   44                                             
CONECT   20   19   45                                                       
CONECT   21   22   19   46   47                                             
CONECT   22   24   21   14   23                                             
CONECT   23   22   10                                                       
CONECT   24   22    8   25   48                                             
CONECT   25   24   49                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

RDKit          3D

49 52  0  0  0  0  0  0  0  0999 V2000
   -4.2177   -5.6556    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   -4.3292    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -3.7150    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -3.4719    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.7387    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.8351    0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0581   -2.5812    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.2822   -1.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6525   -0.4564   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.6376   -0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8074    1.4602   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.1883    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.5984    1.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100    0.2668    0.8508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0958    1.3562    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    2.3000    1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5226    1.6455    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    3.4201    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.8646    0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0411    3.7563   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.7551   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.7735   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4440    1.4862   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.4163   -1.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9524   -1.1437   -1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -6.3423    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -6.0929    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -3.0383    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -4.4710    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -3.1425    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.1592    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.1101   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    2.3216    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    0.8593   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    1.8372   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.8923    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.3357    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.3844    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.1677    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    0.8622    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    3.8454    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    4.2259    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    3.0294    3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.4615   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    3.2091    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    1.2253   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.2123   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.0210   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -1.9169   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 19 20  1  0
 22 24  1  0
 24  8  1  0
 16 17  1  1
  8  6  1  0
  6  5  1  1
  6 13  1  0
  5  4  3  0
 22 21  1  6
  4  2  1  0
 14 15  1  0
  2  1  2  3
 15 16  1  0
  2  3  1  0
 16 19  1  0
 16 18  1  0
 19 21  1  0
 13 12  1  0
  6  7  1  0
 22 14  1  0
 22 23  1  0
 24 25  1  0
  8  9  1  0
 23 10  1  0
  9 10  1  0
 12 10  1  0
 14 37  1  6
 10 11  1  1
 24 48  1  6
  8 32  1  6
 13 36  1  1
 19 44  1  6
 21 46  1  0
 21 47  1  0
 25 49  1  0
 20 45  1  0
  7 31  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₇

Average Mass

352.3830 Da

Monoisotopic Mass

352.15220 Da

IUPAC Name

(1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-yn-1-yl)-5,8,10,13-tetraoxatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecane-3,12,14-triol

Traditional Name

(1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-yn-1-yl)-5,8,10,13-tetraoxatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecane-3,12,14-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]23O[C@]4(O[C@@]([H])([C@]2([H])O[H])[C@](O[H])(C#CC(=C([H])[H])C([H])([H])[H])[C@]([H])(O4)[C@]3([H])OC1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H24O7/c1-9(2)6-7-17(21)12-11(20)18-8-10(19)15(3,4)22-14(18)13(17)24-16(5,23-12)25-18/h10-14,19-21H,1,8H2,2-5H3/t10-,11+,12+,13-,14+,16+,17-,18-/m1/s1

InChI Key

MJQXSOWPXAGTAX-QTCMRCDBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Beauveria felina	JEOL database	Smetanina, O. F., et al, Phytochem. Lett. 5, 165 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ortho esters. Ortho esters are compounds having the general structure RC(OR')3 ( R' not H), or the structure C(OR')4 ( R' not H).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ortho esters

Direct Parent

Ortho esters

Alternative Parents

Substituents

Carboxylic acid orthoester
Ortho ester
Meta-dioxane
Ynone
Oxane
Cyclic alcohol
Tertiary alcohol
Orthocarboxylic acid derivative
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
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	0.52	ALOGPS
logP	0.66	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.12	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.63 m³·mol⁻¹	ChemAxon
Polarizability	36.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

29214723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Smetanina, O. F., et al. (2012). Smetanina, O. F., et al, Phytochem. Lett. 5, 165 (2012). Phytochem..

Showing NP-Card for oxirapentyn D (NP0041605)

MOL for NP0041605 (oxirapentyn D)

3D MOL for NP0041605 (oxirapentyn D)

3D SDF for NP0041605 (oxirapentyn D)

3D-SDF for NP0041605 (oxirapentyn D)

PDB for NP0041605 (oxirapentyn D)

3D PDB for NP0041605 (oxirapentyn D)

SMILES for NP0041605 (oxirapentyn D)

INCHI for NP0041605 (oxirapentyn D)

Structure for NP0041605 (oxirapentyn D)

3D Structure for NP0041605 (oxirapentyn D)