NP-MRD: Showing NP-Card for 6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0158542)

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Record Information

Version

1.0

Created at

2022-09-02 16:09:14 UTC

Updated at

2022-09-02 16:09:14 UTC

NP-MRD ID

NP0158542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-[(7-{1,2,9,14,18,18-Hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. Based on a literature review very few articles have been published on 6-[(7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218092D          

 51 56  0  0  0  0            999 V2000
    0.8400   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -7.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -5.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -7.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -6.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -5.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558   -3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -6.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -7.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -7.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -7.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -6.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -5.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -5.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -5.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -4.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -6.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -6.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -6.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -6.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601   -6.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -6.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -5.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699   -4.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -4.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -5.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -4.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
    1.5780    1.3979   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.4618   -0.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8353   -0.0212    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    1.1595    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    0.6873    1.2774 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7737    0.0063    0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.8115    1.8534 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1043    2.5542    2.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180    2.7447    0.8525 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5078    3.4903    0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    2.0964   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.3759    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    0.7318   -0.0090 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5268    1.2183    0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6428    0.5321    0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9013    0.5131   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1244    1.1114   -2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0063   -0.1658   -1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7133   -0.8525    0.6690 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1810   -1.7625   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -1.2771    1.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1247   -0.7524    2.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2721   -0.7515    0.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3678   -1.4474   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -0.6374   -0.4700 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5073   -1.6150    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -2.1313    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -1.6987   -0.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0672   -2.6160   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   -1.4585   -0.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8097   -2.6212    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -2.0462    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -0.7080    0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8248   -0.3336    0.6461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7500   -0.2728    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9124   -1.2859    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1497   -0.8169    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5903    0.5217    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5153    1.5411    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0057    2.4230   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4785    2.4612    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1874    1.0143    0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0281    0.9933   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    0.7183   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -0.6114   -1.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8575   -1.7290   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -0.6908   -1.4449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4155   -1.1699   -2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.6996   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    0.5844   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -0.3063   -0.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6500    1.5239   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    2.3885   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.9355   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7924    1.9194   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7572   -0.0479    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0063    3.5027    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0805    2.8923   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    1.0169   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5211    1.0934    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9444   -0.5573   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3632   -0.8932    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7566   -2.4430    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982   -2.3840    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    0.1148    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -1.0263    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658   -2.2975   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -1.2744   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -2.3993    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7613   -2.3263    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0268   -0.9632    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9469   -1.5617    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377    0.3991   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3170    0.9086    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2153    1.8434   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0118    2.7950   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3941    3.3169   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4380    2.6514    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8842    3.4865    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1438    2.0902    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4097    1.7342    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46111  1  0
 46112  1  0
 46113  1  0
M  END


  Mrv1652309022218092D          

 51 56  0  0  0  0            999 V2000
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   -5.1609   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3040   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -5.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -4.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(O)C(O)C(O)COC1OC(C(O)C(O)C1O)C(O)=O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O10/c1-22(9-10-25(42)30(44)26(43)21-50-36-33(47)31(45)32(46)34(51-36)35(48)49)23-13-18-38(4)24(23)14-19-40(6)28(38)11-12-29-39(5)17-8-16-37(2,3)27(39)15-20-41(29,40)7/h22-34,36,42-47H,8-21H2,1-7H3,(H,48,49)

> <INCHI_KEY>
SSVGOKCWDNWMHB-UHFFFAOYSA-N

> <FORMULA>
C41H70O10

> <MOLECULAR_WEIGHT>
723.001

> <EXACT_MASS>
722.496898454

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.59301119455239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.1373961386666664

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.147097590803831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2129768920444817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.182452711156338

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
190.91420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.568  -9.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.568 -11.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.902 -11.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.235 -11.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.569 -11.815   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.569 -13.355   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.903 -11.045   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.903  -9.505   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.236 -11.815   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.236 -13.355   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.570 -11.045   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.904 -11.815   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.238 -11.045   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.238  -9.505   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.571  -8.735   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.571  -7.195   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.905  -6.425   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.238  -6.425   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.905  -9.505   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.239  -8.735   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.905 -11.045   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.239 -11.815   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.571 -11.815   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.571 -13.355   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.234 -11.815   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.073 -13.347   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.433 -13.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.203 -12.333   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.108 -13.579   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.172 -11.189   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.648  -9.724   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.155  -9.404   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.185 -10.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.661  -9.084   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.709 -12.013   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.740 -13.158   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.246 -12.838   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.722 -11.373   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.228 -11.053   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.752 -12.517   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.259 -12.197   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.765 -11.877   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.241 -10.412   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.211  -9.268   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.517  -8.452   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.634  -7.840   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.704  -9.588   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.674  -8.444   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.167  -8.764   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.692 -10.228   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.531  -8.697   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23                                                            
CONECT   25    2   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   50                                             
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40   41   47                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   39   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   38   33   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
6-[(7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₇₀O₁₀

Average Mass

723.0010 Da

Monoisotopic Mass

722.49690 Da

IUPAC Name

6-[(7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(7-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)C(O)C(O)COC1OC(C(O)C(O)C1O)C(O)=O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC12C

InChI Identifier

InChI=1S/C41H70O10/c1-22(9-10-25(42)30(44)26(43)21-50-36-33(47)31(45)32(46)34(51-36)35(48)49)23-13-18-38(4)24(23)14-19-40(6)28(38)11-12-29-39(5)17-8-16-37(2,3)27(39)15-20-41(29,40)7/h22-34,36,42-47H,8-21H2,1-7H3,(H,48,49)

InChI Key

SSVGOKCWDNWMHB-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Bacteriohopanoids

Alternative Parents

Substituents

Bacteriohopane skeleton
Sesquaterpenoid
27-hydroxysteroid
25-hydroxysteroid
24-hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Beta-hydroxy acid
Oxane
Pyran
Monosaccharide
Hydroxy acid
Fatty acyl
Secondary alcohol
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.66	ALOGPS
logP	5.14	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.91 m³·mol⁻¹	ChemAxon
Polarizability	83.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73836310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0158542)

MOL for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0158542 (6-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)