NP-MRD: Showing NP-Card for 22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid (NP0009823)

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Record Information

Version

2.0

Created at

2021-01-05 19:26:06 UTC

Updated at

2021-07-15 17:04:21 UTC

NP-MRD ID

NP0009823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid

Provided By

NPAtlas

Description

22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid is found in Ganoderma lucidum. Based on a literature review very few articles have been published on (2E,5S)-5-(acetyloxy)-6-[(2S,5R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012120343D          

 86 89  0  0  0  0            999 V2000
    6.5960   -3.0938   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.6168   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -3.4193    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -1.3024   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -0.7982   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    0.3170    0.8344 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8819   -0.1733    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    0.3400    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    1.3871    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.1200    3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    0.4071    3.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686   -1.1047    4.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.1502   -1.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8469   -1.2400   -2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    0.6577   -1.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2721    1.2988   -2.3663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1888    1.5840   -2.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5351    2.8776   -2.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    1.3663   -0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3518    2.5510    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    1.1514   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154    2.0032   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    1.8032    0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2900    0.3204    0.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7442    0.0181    0.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2865   -0.9594   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041    1.3333    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -0.4363    1.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3394    0.0630    1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108    0.1014    2.6656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6781   -0.1991    2.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3684   -0.4188    0.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4217   -1.9240    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.0198    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -0.7527    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.3469    0.8725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5691    0.0914   -0.5302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1032   -0.9077   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -2.6782   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -4.2131   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178   -2.8250   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.6377    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    1.1664    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.7180    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -0.9422    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    2.3088    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    0.9732    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    1.6507    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715   -1.5989    4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.5477   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1950   -2.0633   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7568    2.3092   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    0.9083   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    3.2906   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    3.1624   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.2280    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    2.3416    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    2.8733   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    2.3569   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    2.2222    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.0095   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436   -0.5487   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -1.2037   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -1.8903   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5384    1.5992   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5632    1.1056    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611    2.1249    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -1.5434    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0500   -0.5112    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.1814    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0496    0.6149    2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.1253    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -2.0974   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4047   -2.2700    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0583   -1.2588    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2361   -0.8106   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -1.9520   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  5 13  1  0  0  0  0
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M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    6.5960   -3.0938   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.6168   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -3.4193    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -1.3024   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -0.7982   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    0.3170    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819   -0.1733    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    0.3400    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    1.3871    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.1200    3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    0.4071    3.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9398    3.1624   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.2280    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3404    2.8733   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    2.3569   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    2.2222    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.0095   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436   -0.5487   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -1.2037   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -1.8903   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5384    1.5992   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5632    1.1056    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611    2.1249    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -1.5434    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0500   -0.5112    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.1814    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -0.3862    3.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    0.6149    2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.1253    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -2.0974   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -2.4734    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -2.2700    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.6108    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2588    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.4157    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.6986   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -0.8106   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -1.9520   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 15  1  0
 37 19  1  0
 34 21  1  0
 32 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  6
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 26 66  1  0
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 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  6
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END

  Mrv1652307012120343D          

 86 89  0  0  0  0            999 V2000
    6.5960   -3.0938   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.6168   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -3.4193    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -1.3024   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0470    0.3170    0.8344 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8819   -0.1733    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    0.3400    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    1.3871    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.1200    3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    0.4071    3.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686   -1.1047    4.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.1502   -1.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3284    1.1814    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7372   -2.0974   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4047   -2.2700    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.6108    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2588    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.4157    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.6986   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -0.8106   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -1.9520   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 31 32  1  0  0  0  0
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 37 19  1  0  0  0  0
 34 21  1  0  0  0  0
 32 24  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
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  7 45  1  0  0  0  0
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  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 12 49  1  0  0  0  0
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 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  6  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
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 22 62  1  0  0  0  0
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 24 65  1  6  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  6  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+/t19-,23+,24-,25+,26+,27-,30+,31+,32+/m0/s1

> <INCHI_KEY>
PXBRGMAJKPPNOG-DRIPWNGSSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.119158885501555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
4.437993009666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118226784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446628270885141

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2728759923687035

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
149.638

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
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    4.8819   -0.1733    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    0.3400    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425    1.3871    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.1200    3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    0.4071    3.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686   -1.1047    4.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.1502   -1.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8469   -1.2400   -2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    0.6577   -1.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2721    1.2988   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    1.5840   -2.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6655    1.1514   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154    2.0032   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    1.8032    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    0.3204    0.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7442    0.0181    0.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2865   -0.9594   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041    1.3333    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -0.4363    1.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3394    0.0630    1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108    0.1014    2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -0.1991    2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -0.4188    0.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4217   -1.9240    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.0198    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -0.7527    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.3469    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.0914   -0.5302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1032   -0.9077   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -2.6782   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -4.2131   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178   -2.8250   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.6377    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    1.1664    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.7180    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -0.9422    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    2.3088    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    0.9732    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    1.6507    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715   -1.5989    4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.5477   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.8752   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -1.7248   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -2.0633   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.5261   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.6342   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.3092   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    0.9083   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    3.2906   -2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    3.1624   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.2280    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    2.3416    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    2.8733   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    2.3569   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    2.2222    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.0095   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436   -0.5487   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -1.2037   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -1.8903   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5384    1.5992   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5632    1.1056    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611    2.1249    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -1.5434    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0500   -0.5112    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.1814    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -0.3862    3.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    0.6149    2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.1253    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -2.0974   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -2.4734    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -2.2700    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.6108    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2588    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.4157    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.6986   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -0.8106   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -1.9520   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 15  1  0
 37 19  1  0
 34 21  1  0
 32 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  6
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  6
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.596  -3.094  -1.095  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.294  -2.617  -0.549  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.517  -3.419   0.028  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.938  -1.302  -0.674  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.673  -0.798  -0.153  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.047   0.317   0.834  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.882  -0.173   1.934  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.095   0.340   2.110  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.543   1.387   1.180  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.966  -0.120   3.197  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.099   0.407   3.306  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.569  -1.105   4.087  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.003  -0.150  -1.335  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.847  -1.240  -2.370  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.815   0.658  -1.058  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.272   1.299  -2.366  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.189   1.584  -2.118  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.535   2.878  -2.502  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.313   1.366  -0.627  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.352   2.551   0.029  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.666   1.151  -0.145  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.615   2.003  -0.424  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.005   1.803   0.060  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.290   0.320   0.013  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.744   0.018   0.264  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.287  -0.959  -0.756  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.504   1.333   0.038  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.061  -0.436   1.646  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.339   0.063   1.994  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.111   0.101   2.666  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.678  -0.199   2.384  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.368  -0.419   0.925  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.422  -1.924   0.633  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.965  -0.020   0.658  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.953  -0.753   1.156  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.476  -0.347   0.873  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.569   0.091  -0.530  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.103  -0.908  -1.440  0.00  0.00           C+0
HETATM   39  H   UNK     0       7.412  -2.678  -0.474  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.662  -4.213  -1.016  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.718  -2.825  -2.163  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.172  -1.638   0.295  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.516   1.166   0.283  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.108   0.718   1.239  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.546  -0.942   2.612  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.928   2.309   1.235  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.569   0.973   0.145  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.591   1.651   1.424  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.271  -1.599   4.604  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.775   0.548  -1.771  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.755  -0.875  -3.409  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.880  -1.725  -2.380  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.195  -2.063  -2.085  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.110   1.526  -0.439  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.472   0.634  -3.196  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.757   2.309  -2.511  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.840   0.908  -2.711  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.286   3.291  -2.892  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.940   3.162  -0.673  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.504   3.228   0.333  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.884   2.342   0.951  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.340   2.873  -1.031  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.662   2.357  -0.646  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.051   2.222   1.084  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.069  -0.010  -1.028  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.144  -0.549  -1.333  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.507  -1.204  -1.519  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.693  -1.890  -0.272  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.538   1.599  -1.017  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.563   1.106   0.353  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.161   2.125   0.717  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.168  -1.543   1.756  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.050  -0.511   1.609  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.328   1.181   2.826  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.381  -0.386   3.646  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.050   0.615   2.829  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.374  -1.125   2.938  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.737  -2.097  -0.229  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.050  -2.473   1.530  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.405  -2.270   0.321  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.219  -1.611   1.745  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.058  -1.259   1.103  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.796   0.416   1.617  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.190  -0.699  -1.510  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.236  -0.811  -2.513  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.014  -1.952  -1.076  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   49                                                       
CONECT   13    5   14   15   50                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   16   37   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   19   57                                             
CONECT   18   17   58                                                       
CONECT   19   17   20   21   37                                             
CONECT   20   19   59   60   61                                             
CONECT   21   19   22   34                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   63   64                                             
CONECT   24   23   25   32   65                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   66   67   68                                             
CONECT   27   25   69   70   71                                             
CONECT   28   25   29   30   72                                             
CONECT   29   28   73                                                       
CONECT   30   28   31   74   75                                             
CONECT   31   30   32   76   77                                             
CONECT   32   31   33   34   24                                             
CONECT   33   32   78   79   80                                             
CONECT   34   32   35   21                                                  
CONECT   35   34   36   81                                                  
CONECT   36   35   37   82   83                                             
CONECT   37   36   38   15   19                                             
CONECT   38   37   84   85   86                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
    6.5960   -3.0938   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.6168   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -3.4193    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8819   -0.1733    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,5S)-5-(Acetyloxy)-6-[(2S,5R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator
22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-Oate	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C[C@]([H])(OC(C)=O)C([H])(C)[C@@]1([H])C[C@]([H])(O)[C@@]2(C)C3=CCC4([H])C(C)(C)[C@]([H])(O)CC[C@]4(C)C3=CC[C@]12C)=C(\C)C(O)=O

InChI Identifier

InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+/t19?,23-,24+,25?,26-,27+,30-,31-,32-/m1/s1

InChI Key

PXBRGMAJKPPNOG-DRIPWNGSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma lucidum	NPAtlas	21401205

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.96	ALOGPS
logP	4.44	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.64 m³·mol⁻¹	ChemAxon
Polarizability	61.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008197

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid (NP0009823)

MOL for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D MOL for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D SDF for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D-SDF for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

PDB for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D PDB for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

SMILES for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

INCHI for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

Structure for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)

3D Structure for NP0009823 (22b-Acetoxy-3a,15a-trihydroxylanosta-7,9(11),24-trien-26-oic acid)