NP-MRD: Showing NP-Card for 3-Acetoxydustanin (NP0003662)

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Record Information

Version

1.0

Created at

2020-12-09 00:51:11 UTC

Updated at

2021-07-15 16:47:02 UTC

NP-MRD ID

NP0003662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Acetoxydustanin

Provided By

NPAtlas

Description

3Beta-acetoxy-15alpha,22-dihydroxyhopane belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). 3-Acetoxydustanin is found in Aschersonia. It was first documented in 2001 (PMID: 11345704). Based on a literature review very few articles have been published on 3beta-acetoxy-15alpha,22-dihydroxyhopane (PMID: 21995505).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117473D          

 90 94  0  0  0  0            999 V2000
    7.5936   -0.2479    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -0.1512    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    0.0661    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.3076    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -0.2469   -0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7688   -1.5197   -1.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2590   -1.5364   -1.2859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6015   -0.7226   -0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0926   -1.2871    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.6974   -0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4384    1.6130    0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9308    1.6701    0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3245    0.2904    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1252    0.0096    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -0.7567   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851   -2.0942   -0.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9558   -2.1120   -0.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6978   -0.9512   -0.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1791   -0.9715   -0.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6493   -1.0889   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -2.0772    0.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1396   -1.5273    1.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0634   -0.0174    0.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2294    0.4817    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4820    0.0438    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503    1.9761    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236   -0.0435   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    0.2105    0.5784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2967    1.4549   -0.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7747    1.5728    0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4394    2.6463   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    0.3565   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8410    0.4682   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    0.9232   -0.7758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6634    1.5447   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    1.9922    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543    0.7452    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -0.8839    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834   -0.7278    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -0.0345   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346   -2.4178   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -1.7429   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.0797   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796   -2.6197   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -1.8699    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.5249    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -2.1051    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.9499   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    2.6571    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    1.3314    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    2.1851   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.2913    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    0.4653    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.0292    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    0.4956    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.5228   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -2.8224   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -2.5313    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.3051   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -3.0355   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -1.0197    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.5446   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.1507   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -1.8568   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -2.9474   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -2.3595    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -1.9041    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604   -1.9511    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.3332    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793    0.0075    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7309   -0.9771    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3296    0.6949    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    2.5061    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4196    2.2078   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959    2.3556   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9669   -0.8454   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.1861    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.5744   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.3196    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    1.9473    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    2.8268   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.1078   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.9931   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.4565   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.6942   -2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.0039   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.1959   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939    1.9983    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.8457    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    2.9881   -0.2392 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  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 23 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  6  0  0  0
 10 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 34  5  1  0  0  0  0
 15  8  1  0  0  0  0
 32 18  1  0  0  0  0
 32 13  1  0  0  0  0
 28 19  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  6  0  0  0
 11 49  1  0  0  0  0
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 14 53  1  0  0  0  0
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 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
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 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    7.5936   -0.2479    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -0.1512    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    0.0661    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.3076    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -0.2469   -0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7688   -1.5197   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -1.5364   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.7226   -0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0926   -1.2871    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.6974   -0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4384    1.6130    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    1.6701    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.2904    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1252    0.0096    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -0.7567   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851   -2.0942   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -2.1120   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.9512   -0.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1791   -0.9715   -0.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6493   -1.0889   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -2.0772    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -1.5273    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -0.0174    0.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2294    0.4817    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4820    0.0438    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503    1.9761    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236   -0.0435   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    0.2105    0.5784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2967    1.4549   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    1.5728    0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4394    2.6463   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    0.3565   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8410    0.4682   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    0.9232   -0.7758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6634    1.5447   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    1.9922    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543    0.7452    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3185   -1.8699    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8685   -2.1051    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.9499   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    2.6571    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    1.3314    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    2.1851   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.2913    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    0.4653    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.0292    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    0.4956    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.5228   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6040   -2.5313    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 36 88  1  0
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 36 90  1  0
M  END


  Mrv1652307012117473D          

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 34  5  1  0  0  0  0
 15  8  1  0  0  0  0
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 28 19  1  0  0  0  0
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 10 48  1  6  0  0  0
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 36 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003662

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O4/c1-19(33)36-26-14-16-30(7)22(27(26,2)3)13-17-31(8)23(30)10-11-24-29(6)15-12-20(28(4,5)35)21(29)18-25(34)32(24,31)9/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25-,26-,29-,30-,31+,32-/m0/s1

> <INCHI_KEY>
YVAGCSJSVHJSNX-CSTUNLOWSA-N

> <FORMULA>
C32H54O4

> <MOLECULAR_WEIGHT>
502.78

> <EXACT_MASS>
502.402210219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
60.20639390787149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S,6S,9S,10R,13R,14R,17S,19R)-3-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.612845680333334

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.477434430559114

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10032889965834213

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
143.5569

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5S,6S,9S,10R,13R,14R,17S,19R)-3-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
    7.5936   -0.2479    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -0.1512    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    0.0661    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.3076    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -0.2469   -0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7688   -1.5197   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -1.5364   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.7226   -0.1593 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0926   -1.2871    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.6974   -0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4384    1.6130    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    1.6701    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.2904    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1252    0.0096    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -0.7567   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851   -2.0942   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -2.1120   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.9512   -0.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1791   -0.9715   -0.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6493   -1.0889   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -2.0772    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -1.5273    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -0.0174    0.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2294    0.4817    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4820    0.0438    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503    1.9761    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236   -0.0435   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    0.2105    0.5784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2967    1.4549   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    1.5728    0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4394    2.6463   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    0.3565   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8410    0.4682   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    0.9232   -0.7758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6634    1.5447   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    1.9922    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543    0.7452    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -0.8839    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834   -0.7278    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -0.0345   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346   -2.4178   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -1.7429   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.0797   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796   -2.6197   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -1.8699    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.5249    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -2.1051    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.9499   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    2.6571    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    1.3314    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    2.1851   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.2913    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    0.4653    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.0292    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    0.4956    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.5228   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -2.8224   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -2.5313    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.3051   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -3.0355   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -1.0197    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.5446   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.1507   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -1.8568   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -2.9474   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -2.3595    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -1.9041    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604   -1.9511    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.3332    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793    0.0075    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7309   -0.9771    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3296    0.6949    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    2.5061    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4196    2.2078   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959    2.3556   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9669   -0.8454   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.1861    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.5744   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.3196    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    1.9473    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    2.8268   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.1078   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.9931   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.4565   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.6942   -2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.0039   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.1959   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939    1.9983    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.8457    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    2.9881   -0.2392 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  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  6
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 10 34  1  0
 34 35  1  6
 34 36  1  0
 34  5  1  0
 15  8  1  0
 32 18  1  0
 32 13  1  0
 28 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  1
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  1
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  1
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  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       7.594  -0.248   2.386  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.213  -0.151   0.953  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.036   0.066   0.038  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.899  -0.308   0.619  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.357  -0.247  -0.687  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.769  -1.520  -1.166  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.259  -1.536  -1.286  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.602  -0.723  -0.159  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.093  -1.287   1.112  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.024   0.697  -0.458  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.438   1.613   0.572  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.931   1.670   0.285  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.325   0.290   0.340  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.125   0.010   1.802  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.119  -0.757  -0.371  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.485  -2.094  -0.179  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.956  -2.112  -0.567  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.698  -0.951  -0.032  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.179  -0.972  -0.225  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.649  -1.089  -1.608  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.806  -2.077   0.641  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.140  -1.527   1.089  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.063  -0.017   0.999  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.229   0.482   0.259  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.482   0.044   1.047  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.350   1.976   0.146  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.424  -0.044  -1.015  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.710   0.211   0.578  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.297   1.455  -0.092  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.775   1.573   0.042  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.439   2.646  -0.825  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.038   0.357  -0.392  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.841   0.468  -1.870  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.451   0.923  -0.776  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.663   1.545  -2.171  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.990   1.992   0.188  0.00  0.00           C+0
HETATM   37  H   UNK     0       7.554   0.745   2.890  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.856  -0.884   2.938  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.583  -0.728   2.533  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.264  -0.035  -1.333  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.135  -2.418  -0.584  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.132  -1.743  -2.215  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.940  -1.080  -2.236  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.980  -2.620  -1.210  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.318  -1.870   1.698  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.455  -0.525   1.854  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.869  -2.105   0.982  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.466   0.950  -1.416  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.786   2.657   0.440  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.648   1.331   1.610  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.837   2.185  -0.663  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.495   2.291   1.081  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.796   0.465   2.223  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.130  -1.029   2.107  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.961   0.496   2.393  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.018  -0.523  -1.476  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.992  -2.822  -0.880  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.604  -2.531   0.818  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.111  -2.305  -1.658  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.399  -3.035  -0.081  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.619  -1.020   1.098  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.885  -1.545  -2.310  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.928  -0.151  -2.130  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.480  -1.857  -1.661  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.969  -2.947  -0.008  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.144  -2.360   1.466  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.307  -1.904   2.119  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.960  -1.951   0.475  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.207   0.333   2.072  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.279   0.008   2.121  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.731  -0.977   0.707  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.330   0.695   0.768  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.088   2.506   1.079  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.420   2.208  -0.051  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.796   2.356  -0.736  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.967  -0.845  -1.041  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.076   0.186   1.532  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.520   1.574  -1.147  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.687   2.320   0.525  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.530   1.947   1.047  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.124   2.827  -1.486  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.011   1.108  -2.174  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.749   0.993  -2.295  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.764  -0.457  -2.429  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.872   0.694  -2.884  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.729   2.004  -2.541  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.538   2.196  -2.195  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.094   1.998   0.079  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.635   1.846   1.207  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.671   2.988  -0.239  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8    7    9   10   15                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   11   34   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14   15   32                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16    8   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   16   18   59   60                                             
CONECT   18   17   19   32   61                                             
CONECT   19   18   20   21   28                                             
CONECT   20   19   62   63   64                                             
CONECT   21   19   22   65   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   28   69                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   70   71   72                                             
CONECT   26   24   73   74   75                                             
CONECT   27   24   76                                                       
CONECT   28   23   29   19   77                                             
CONECT   29   28   30   78   79                                             
CONECT   30   29   31   32   80                                             
CONECT   31   30   81                                                       
CONECT   32   30   33   18   13                                             
CONECT   33   32   82   83   84                                             
CONECT   34   10   35   36    5                                             
CONECT   35   34   85   86   87                                             
CONECT   36   34   88   89   90                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  2  4  1  0
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 15  8  1  0
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 28 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
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 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  1
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  1
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  1
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3b-Acetoxy-15a,22-dihydroxyhopane	Generator
3Β-acetoxy-15α,22-dihydroxyhopane	Generator

Chemical Formula

C₃₂H₅₄O₄

Average Mass

502.7800 Da

Monoisotopic Mass

502.40221 Da

IUPAC Name

(1R,2R,3S,5S,6S,9S,10R,13R,14R,17S,19R)-3-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

Traditional Name

(1R,2R,3S,5S,6S,9S,10R,13R,14R,17S,19R)-3-hydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C32H54O4/c1-19(33)36-26-14-16-30(7)22(27(26,2)3)13-17-31(8)23(30)10-11-24-29(6)15-12-20(28(4,5)35)21(29)18-25(34)32(24,31)9/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25-,26-,29-,30-,31+,32-/m0/s1

InChI Key

YVAGCSJSVHJSNX-CSTUNLOWSA-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
Aschersonia	NPAtlas	11345704

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Hopanoids

Alternative Parents

Substituents

Hopane-skeleton
Triterpenoid
20-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Steroid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

acetate ester (CHEBI:69636 )
diol (CHEBI:69636 )
hopanoid (CHEBI:69636 )
pentacyclic triterpenoid (CHEBI:69636 )

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	5.65	ALOGPS
logP	5.61	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	-0.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.56 m³·mol⁻¹	ChemAxon
Polarizability	60.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008170

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28431742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69636

Good Scents ID

Not Available

References

General References

Boonphong S, Kittakoop P, Isaka M, Palittapongarnpim P, Jaturapat A, Danwisetkanjana K, Tanticharoen M, Thebtaranonth Y: A new antimycobacterial, 3 beta-acetoxy-15 alpha,22-dihydroxyhopane, from the insect pathogenic fungus Aschersonia tubulata. Planta Med. 2001 Apr;67(3):279-81. doi: 10.1055/s-2001-11997. [PubMed:11345704 ]
Isaka M, Chinthanom P, Sappan M, Chanthaket R, Luangsa-ard JJ, Prabpai S, Kongsaeree P: Lanostane and hopane triterpenes from the entomopathogenic fungus Hypocrella sp. BCC 14524. J Nat Prod. 2011 Oct 28;74(10):2143-50. doi: 10.1021/np200429b. Epub 2011 Oct 13. [PubMed:21995505 ]

Showing NP-Card for 3-Acetoxydustanin (NP0003662)

MOL for NP0003662 (3-Acetoxydustanin)

3D MOL for NP0003662 (3-Acetoxydustanin)

3D SDF for NP0003662 (3-Acetoxydustanin)

3D-SDF for NP0003662 (3-Acetoxydustanin)

PDB for NP0003662 (3-Acetoxydustanin)

3D PDB for NP0003662 (3-Acetoxydustanin)

SMILES for NP0003662 (3-Acetoxydustanin)

INCHI for NP0003662 (3-Acetoxydustanin)

Structure for NP0003662 (3-Acetoxydustanin)

3D Structure for NP0003662 (3-Acetoxydustanin)