NP-MRD: Showing NP-Card for 12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid (NP0019566)

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Record Information

Version

2.0

Created at

2021-01-06 05:03:36 UTC

Updated at

2021-07-15 17:31:19 UTC

NP-MRD ID

NP0019566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid

Provided By

NPAtlas

Description

12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid is found in Ganoderma lucidum. Based on a literature review very few articles have been published on 6-[(2S,5S,6R,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

 86 89  0  0  0  0            999 V2000
    1.3867   -4.2342   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -3.2826   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -3.5965    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -2.0077   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.1127    0.6243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2655   -1.1879    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -2.2777    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.0475    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    1.1553    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    2.2974    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    3.4383    0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    2.1462    0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3362    0.7134    0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3839   -0.1546   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1859    0.2920   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -1.5607   -0.4305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1767   -1.5565   -1.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1969   -0.5624   -0.8057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7845    0.1004   -1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688    0.4141    0.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5060    1.7308   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -0.0237    1.5820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1937    0.9842    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.3408    0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0269    1.5137    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    2.4818    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    3.4031   -0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    2.2404    0.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9972    0.7479    0.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3012    0.1881    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4726   -1.2352    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    0.3620   -0.8684 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -0.3273   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -1.4815   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    0.4872   -0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6747   -0.3261   -0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5854   -1.4916    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.5307   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    0.2745    1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0853    1.6714   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.2328    0.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5898    0.4320   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -5.1059   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -4.5369   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -3.7137   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.5290    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    2.4442   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    2.8021    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.5922    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1836   -2.2271   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -1.9415    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5700   -2.6078   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609   -1.1679   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7570    0.0755   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590    2.3053    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1118    2.2544   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5461    1.3946   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -0.9060    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377   -0.2188    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9770    1.1150    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    0.5854    2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    1.9376    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    2.3169    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.3478   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.8936    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.7959    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.7805    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -1.3500    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -1.5586    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.9389    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -0.1696   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    1.4174   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    0.8774    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    1.3701   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582   -0.6558   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -2.3872   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333   -1.3031    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -1.7086    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158    2.5937   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -0.5552   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.1291   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.8892   -1.5190 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 20 22  1  0  0  0  0
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  9 24  1  0  0  0  0
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M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    1.3867   -4.2342   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -3.2826   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -3.5965    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -2.0077   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.1127    0.6243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2655   -1.1879    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -2.2777    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.0475    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    1.1553    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    2.2974    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    3.4383    0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    2.1462    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    0.7134    0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3839   -0.1546   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1859    0.2920   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1969   -0.5624   -0.8057 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5060    1.7308   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -0.0237    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    0.9842    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.3408    0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0269    1.5137    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    2.4818    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    3.4031   -0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    2.2404    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.7479    0.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3012    0.1881    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4726   -1.2352    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    0.3620   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0609   -1.1679   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7570    0.0755   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590    2.3053    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1118    2.2544   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5461    1.3946   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -0.9060    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377   -0.2188    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9770    1.1150    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    0.5854    2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    1.9376    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    2.3169    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.3478   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.8936    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.7959    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.7805    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -1.3500    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -1.5586    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.9389    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -0.1696   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    1.4174   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    0.8774    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    1.3701   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582   -0.6558   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -2.3872   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333   -1.3031    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -1.7086    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158    2.5937   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -0.5552   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.1291   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.8892   -1.5190 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 29 41  1  0
 41 42  1  6
 41  5  1  0
 14  8  1  0
 41 24  1  0
 20 13  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
 12 47  1  0
 12 48  1  0
 13 49  1  1
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  1
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  1
 30 71  1  1
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  6
 37 80  1  0
 37 81  1  0
 37 82  1  0
 40 83  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
M  END


  Mrv1652307042107483D          

 86 89  0  0  0  0            999 V2000
    1.3867   -4.2342   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -3.2826   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -3.5965    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -2.0077   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.1127    0.6243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2655   -1.1879    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -2.2777    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.0475    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    1.1553    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    2.2974    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    3.4383    0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    2.1462    0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3362    0.7134    0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3839   -0.1546   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1859    0.2920   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -1.5607   -0.4305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1767   -1.5565   -1.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1969   -0.5624   -0.8057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7845    0.1004   -1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688    0.4141    0.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5060    1.7308   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -0.0237    1.5820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1937    0.9842    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.3408    0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0269    1.5137    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    2.4818    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    3.4031   -0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    2.2404    0.3670 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9972    0.7479    0.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3012    0.1881    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4726   -1.2352    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    0.3620   -0.8684 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -0.3273   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -1.4815   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    0.4872   -0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6747   -0.3261   -0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5854   -1.4916    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    0.5307   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    0.2745    1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0853    1.6714   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.2328    0.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5898    0.4320   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -5.1059   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -4.5369   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -3.7137   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.5290    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    2.4442   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    2.8021    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.5922    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -0.4152   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    1.3013   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.4423   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -2.2271   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -1.9415    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -1.3771   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   -2.6078   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609   -1.1679   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7570    0.0755   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5590    2.3053    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1118    2.2544   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5461    1.3946   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -0.9060    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377   -0.2188    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9770    1.1150    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    0.5854    2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    1.9376    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    2.3169    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.3478   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.8936    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.7959    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.7805    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -1.3500    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -1.5586    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.9389    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -0.1696   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    1.4174   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    0.8774    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    1.3701   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582   -0.6558   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -2.3872   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333   -1.3031    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -1.7086    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158    2.5937   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -0.5552   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.1291   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.8892   -1.5190 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41  5  1  0  0  0  0
 14  8  1  0  0  0  0
 41 24  1  0  0  0  0
 20 13  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  1  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  1  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  1  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  1  0  0  0
 30 71  1  1  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  6  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 40 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019566

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O10/c1-15(10-18(35)11-16(2)28(40)41)19-12-23(38)32(7)24-20(36)13-21-29(4,9-8-22(37)30(21,5)14-33)25(24)26(39)27(31(19,32)6)42-17(3)34/h15-16,19,21-22,27,33,37H,8-14H2,1-7H3,(H,40,41)/t15-,16-,19+,21+,22-,27+,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
MHJXWOKOCVEOMZ-AJCXZUJNSA-N

> <FORMULA>
C32H44O10

> <MOLECULAR_WEIGHT>
588.694

> <EXACT_MASS>
588.293447617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.62450151713756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S)-6-[(2S,5S,6R,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.3121054029999994

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.48213152605491

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.161463220332399

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785998734980576

> <JCHEM_POLAR_SURFACE_AREA>
172.33999999999997

> <JCHEM_REFRACTIVITY>
150.3714

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S)-6-[(2S,5S,6R,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1  2  1  0
  2  3  2  0
  2  4  1  0
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 42 86  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.387  -4.234  -1.290  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.046  -3.283  -0.200  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.168  -3.596   1.012  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.578  -2.008  -0.470  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.259  -1.113   0.624  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.266  -1.188   0.608  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.797  -2.278   0.927  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.053  -0.048   0.239  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.601   1.155   0.512  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.534   2.297   0.507  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.207   3.438   0.904  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.944   2.146   0.020  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.336   0.713   0.337  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.384  -0.155  -0.433  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.186   0.292  -1.850  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.905  -1.561  -0.431  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.177  -1.557  -1.244  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.197  -0.562  -0.806  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.785   0.100  -1.914  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.769   0.414   0.227  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.506   1.731  -0.075  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.352  -0.024   1.582  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.194   0.984   2.529  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.198   1.341   0.842  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.027   1.514   2.332  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.452   2.482   0.149  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.019   3.403  -0.456  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.903   2.240   0.367  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.997   0.748   0.790  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.301   0.188   0.503  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.473  -1.235   0.914  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.890   0.362  -0.868  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.237  -0.327  -0.839  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.410  -1.482  -1.114  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.419   0.487  -0.440  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.675  -0.326  -0.457  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.585  -1.492   0.495  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.801   0.531  -0.004  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.501   0.275   1.002  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.085   1.671  -0.738  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.724   0.233   0.268  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.590   0.432  -1.251  0.00  0.00           C+0
HETATM   43  H   UNK     0       0.699  -5.106  -1.290  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.435  -4.537  -1.182  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.220  -3.714  -2.260  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.508  -1.529   1.596  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.091   2.444  -1.013  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.602   2.802   0.645  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.036   0.592   1.424  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.478  -0.415  -2.329  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.678   1.301  -1.898  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.117   0.442  -2.428  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.184  -2.227  -0.950  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.169  -1.942   0.576  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.979  -1.377  -2.342  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.570  -2.608  -1.231  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.061  -1.168  -0.391  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.757   0.076  -1.902  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.559   2.305   0.864  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.112   2.254  -0.940  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.546   1.395  -0.364  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.806  -0.906   1.970  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.438  -0.219   1.490  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.977   1.115   3.092  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.154   0.585   2.884  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.956   1.938   2.710  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.755   2.317   2.558  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.503   2.348  -0.524  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.277   2.894   1.197  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.903   0.796   1.916  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.026   0.781   1.167  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.531  -1.350   1.330  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.845  -1.559   1.765  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.484  -1.939   0.055  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.342  -0.170  -1.669  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.123   1.417  -1.087  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.295   0.877   0.602  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.523   1.370  -1.089  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.858  -0.656  -1.504  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.307  -2.387  -0.091  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.933  -1.303   1.355  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.604  -1.709   0.912  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.116   2.594  -0.319  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.610  -0.555  -1.768  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.349   1.129  -1.649  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.383   0.889  -1.519  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41   46                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   47   48                                             
CONECT   13   12   14   20   49                                             
CONECT   14   13   15   16    8                                             
CONECT   15   14   50   51   52                                             
CONECT   16   14   17   53   54                                             
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   20   57                                             
CONECT   19   18   58                                                       
CONECT   20   18   21   22   13                                             
CONECT   21   20   59   60   61                                             
CONECT   22   20   23   62   63                                             
CONECT   23   22   64                                                       
CONECT   24    9   25   26   41                                             
CONECT   25   24   65   66   67                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   68   69                                             
CONECT   29   28   30   41   70                                             
CONECT   30   29   31   32   71                                             
CONECT   31   30   72   73   74                                             
CONECT   32   30   33   75   76                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   77   78                                             
CONECT   36   35   37   38   79                                             
CONECT   37   36   80   81   82                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   83                                                       
CONECT   41   29   42    5   24                                             
CONECT   42   41   84   85   86                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
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
    1.3867   -4.2342   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-[(2S,5S,6R,7R,11R,14R,15R,16S)-16-(Acetyloxy)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate	Generator
12b-Acetoxy-3b,28-dihydroxy-7,11,15,23-tetraoxo-5a-lanosta-8-en-26-Oate	Generator
12b-Acetoxy-3b,28-dihydroxy-7,11,15,23-tetraoxo-5a-lanosta-8-en-26-Oic acid	Generator
12beta-Acetoxy-3beta,28-dihydroxy-7,11,15,23-tetraoxo-5alpha-lanosta-8-en-26-Oate	Generator
12Β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-Oate	Generator
12Β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-Oic acid	Generator

Chemical Formula

C₃₂H₄₄O₁₀

Average Mass

588.6940 Da

Monoisotopic Mass

588.29345 Da

IUPAC Name

(2S,6S)-6-[(2S,5S,6R,7R,11R,14R,15R,16S)-16-(acetyloxy)-5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CC(=O)CC(C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C32H44O10/c1-15(10-18(35)11-16(2)28(40)41)19-12-23(38)32(7)24-20(36)13-21-29(4,9-8-22(37)30(21,5)14-33)25(24)26(39)27(31(19,32)6)42-17(3)34/h15-16,19,21-22,27,33,37H,8-14H2,1-7H3,(H,40,41)/t15?,16?,19-,21-,22+,27-,29+,30+,31+,32+/m1/s1

InChI Key

MHJXWOKOCVEOMZ-AJCXZUJNSA-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	30995041

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	2.73	ALOGPS
logP	2.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	172.34 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.37 m³·mol⁻¹	ChemAxon
Polarizability	62.62 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

NPA026273

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

146682728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid (NP0019566)

MOL for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

3D MOL for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

3D SDF for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

3D-SDF for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

PDB for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

3D PDB for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

SMILES for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

INCHI for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

Structure for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)

3D Structure for NP0019566 (12β-acetoxy-3β,28-dihydroxy-7,11,15,23-tetraoxo-5α-lanosta-8-en-26-oic acid)