NP-MRD: Showing NP-Card for 2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol (NP0299547)

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Record Information

Version

2.0

Created at

2022-09-10 11:25:36 UTC

Updated at

2022-09-10 11:25:36 UTC

NP-MRD ID

NP0299547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-(Aminomethyl)-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]oxane-3,4,5-triol 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. 2-(Aminomethyl)-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]oxane-3,4,5-triol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510162D          

 50 55  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 N   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  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 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
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 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
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 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
 38 40  1  0  0  0  0
 40 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
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 32 49  1  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
    1.8156    1.1043   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.0038   -1.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6677   -0.7565   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.3518   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -2.1153   -1.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1433   -3.1407   -2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.8156   -0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4638   -3.6106   -0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -1.8733    0.7698 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8144   -2.7222    1.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -1.0678    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158   -0.3571    1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506    0.4194    0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1953    0.0100    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7798    0.9201    1.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1335    0.3533    2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8365    1.2423    3.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    2.2619    1.2612 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1417    3.2194    2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340    2.6851    0.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1355    2.3763   -0.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8536    0.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4957    2.1784    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -0.8540   -1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1166   -1.6596    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.3641   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.5502   -1.3008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9338   -2.3872   -2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -0.2995   -1.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5085    0.8283   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    1.2525   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890    0.1156   -1.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6838    0.2675   -2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.1121   -0.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2358   -2.2017   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -1.7255    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4834   -0.2192    0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6706    0.3128    1.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2862    1.4361    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3712   -0.7504    1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4211   -0.1616    2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0568    1.0923    2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9961    1.2905    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2490    0.5884    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3141    2.7724    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506    0.8553    0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1772    1.8209   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    1.6786   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    0.2283   -1.0744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0676   -0.5500   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    1.2374   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    2.0941   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    0.9289    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.5801   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -1.5183   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -0.0622   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -2.0140    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -0.5405   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -1.4996   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -3.7086   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -3.4551    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -3.9171   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -1.2576    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897   -2.1480    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075   -1.6786   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290   -0.2868   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    0.2567   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2088    1.0152    2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7982    0.2573    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0422   -0.6724    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616    1.1629    3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4572    1.1591    4.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636    2.2884    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859    2.8928    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5940    3.7579    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916    1.8923   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609    2.0294    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    2.8776   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -1.6522   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.1047    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -2.5112    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.3246    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -3.4141   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -3.2945   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -2.8260   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.8654   -3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9055    1.7290   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    2.1374   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    1.5841    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.6199   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6191    0.7560   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -0.8346    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -3.0247    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -2.7014   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -1.9712    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911   -2.2598    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898    0.1653    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    1.5196    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416    2.4111    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    1.1709    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8899   -1.4443    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519   -1.2905    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0277    0.0509    3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1799   -0.9809    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37100  1  1
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 48120  1  0
 50121  1  0
 50122  1  0
 50123  1  0
M  END


  Mrv1533004251510162D          

 50 55  0  0  0  0            999 V2000
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    3.6979   -5.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.5558   -5.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9847   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6992   -6.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -0.6281   -5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1696   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 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
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 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
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 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
 38 40  1  0  0  0  0
 40 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
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 32 49  1  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299547

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H73NO8/c1-23(9-10-26(43)32(45)27(44)22-49-36-35(48)34(47)33(46)28(21-42)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3

> <INCHI_KEY>
HEUSSFSVKKVAFQ-UHFFFAOYSA-N

> <FORMULA>
C41H73NO8

> <MOLECULAR_WEIGHT>
708.034

> <EXACT_MASS>
707.533618315

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
83.38359903679414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(aminomethyl)-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]oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.710239803999997

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.8239507438971

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.138826500146495

> <JCHEM_PKA_STRONGEST_BASIC>
8.79612071668605

> <JCHEM_POLAR_SURFACE_AREA>
165.85999999999999

> <JCHEM_REFRACTIVITY>
192.70430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(aminomethyl)-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]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         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  N   UNK     0      14.905  -6.425   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      14.905  -9.505   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.239  -8.735   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.905 -11.045   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.239 -11.815   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.571 -11.815   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.571 -13.355   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.234 -11.815   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.073 -13.347   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.433 -13.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.203 -12.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.108 -13.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.172 -11.189   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.648  -9.724   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.155  -9.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.185 -10.549   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.661  -9.084   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.709 -12.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.740 -13.158   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.246 -12.838   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.722 -11.373   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.228 -11.053   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.752 -12.517   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.259 -12.197   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.765 -11.877   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.241 -10.412   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.211  -9.268   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.517  -8.452   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.634  -7.840   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.704  -9.588   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.674  -8.444   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.167  -8.764   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.692 -10.228   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.531  -8.697   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
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   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24    2   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   49                                             
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   49                                                  
CONECT   38   37   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   38   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   32   37   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₃NO₈

Average Mass

708.0340 Da

Monoisotopic Mass

707.53362 Da

IUPAC Name

2-(aminomethyl)-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]oxane-3,4,5-triol

Traditional Name

2-(aminomethyl)-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]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H73NO8/c1-23(9-10-26(43)32(45)27(44)22-49-36-35(48)34(47)33(46)28(21-42)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3

InChI Key

HEUSSFSVKKVAFQ-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
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Amino saccharide
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Primary amine
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
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	4.51	ALOGPS
logP	4.71	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	165.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.7 m³·mol⁻¹	ChemAxon
Polarizability	83.38 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

74052721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol (NP0299547)

MOL for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

3D MOL for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

3D SDF for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

3D-SDF for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

PDB for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

3D PDB for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

SMILES for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

INCHI for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

Structure for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)

3D Structure for NP0299547 (2-[(7-{5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-6-(aminomethyl)oxane-3,4,5-triol)