NP-MRD: Showing NP-Card for 6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate (NP0292034)

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Record Information

Version

2.0

Created at

2022-09-09 23:22:43 UTC

Updated at

2022-09-09 23:22:43 UTC

NP-MRD ID

NP0292034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate

Description

6-[4-(Acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]Nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate is found in Trichilia rubra. 6-[4-(Acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]Nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515252D          

 56 60  0  0  0  0            999 V2000
    9.4785    1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7083    1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    0.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    1.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654   -0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1687   -0.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -2.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771   -2.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -1.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    2.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.6958    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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  2  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 10 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 40 46  1  0  0  0  0
 44 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 38 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -0.9901    2.7473   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    1.6324   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    0.2283   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2025   -0.2334   -0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8125    0.0280   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.7162   -0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6362   -2.6199   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -2.5575   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665   -2.6115   -1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -2.4255   -3.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -2.3616   -3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -2.2570    0.9442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2929   -3.7301    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -1.6492    2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -0.7955    2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -1.1030    1.6766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5750   -1.1309    2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -0.0765    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.5766    0.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6017    0.9866    1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    2.2674    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    2.7176    3.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    3.0557    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -2.3048    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.4477   -1.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0105   -0.0474   -3.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.9112   -4.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -2.1427   -3.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -0.1577   -1.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9149   -0.9014   -0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -1.9099   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -2.2064   -1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.6918    0.9732 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3926   -2.3504    2.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -4.1458    0.7202 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8937   -4.7515    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -4.8609    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -6.3261    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.2958   -1.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4898    2.0319   -2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    1.5939   -0.9197 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.4722   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    0.4733   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    0.6984   -3.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.7436   -3.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.2358   -3.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.9543   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    3.1587   -0.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5009    3.8250    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    5.1241    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    5.8167    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4689    7.1293    2.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    4.9053    3.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    1.8102   -0.1510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3518    0.9727    0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.8946   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    3.7472   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -0.2305    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -0.6416   -2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    1.0302   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    0.0827   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.9962   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -2.5817   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -3.7211   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2740   -2.9594   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -1.2846   -3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -2.6313   -4.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -4.4099    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -3.8833    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -4.0383    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -1.2681    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -2.4312    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -0.2328    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    0.7799    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.2514   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    1.5009   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5997    3.7836    3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    2.4933    3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -1.5297   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -0.5540   -5.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800   -0.5396   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -2.4163    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -3.1056    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9742   -5.2338   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -5.5930    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -4.0499    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -4.7737    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -4.3640    2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -6.6471    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -6.4532    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241515252D          

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M  END
> <DATABASE_ID>
NP0292034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(CC(C3=COC=C3)C12C)OC(=O)C(C)C)C1(C)C(CC2(O)OCC(C)(O2)C1CC(=O)OC)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O16/c1-11-21(4)31(44)35(46)55-33-32(51-19-41)30(22(5)40(48)27(54-34(45)20(2)3)14-25(38(33,40)9)24-12-13-50-17-24)37(8)26(15-29(43)49-10)36(7)18-52-39(47,56-36)16-28(37)53-23(6)42/h12-13,17,19-21,25-28,30-33,44,47-48H,5,11,14-16,18H2,1-4,6-10H3

> <INCHI_KEY>
FDIYMPKNJVXZNA-UHFFFAOYSA-N

> <FORMULA>
C40H56O16

> <MOLECULAR_WEIGHT>
792.872

> <EXACT_MASS>
792.356835723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.73031051356247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.7252950196666683

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.35321735641546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215428960927358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858393870556223

> <JCHEM_POLAR_SURFACE_AREA>
223.78999999999996

> <JCHEM_REFRACTIVITY>
191.46470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      17.693   2.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.256   2.927   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.059   1.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.300   0.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.621   2.510   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.380   4.031   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.424   1.541   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.665   0.020   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.986   2.093   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.790   1.123   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.352   1.675   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.111   3.196   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.308   4.165   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.746   3.614   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.155   0.706   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.396  -0.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.199  -1.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.834  -1.367   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.745  -2.456   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.386  -2.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.924  -2.724   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.322  -1.236   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.760  -0.684   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.051  -1.523   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.248  -0.554   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.696   0.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.158   0.803   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.031  -0.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.322   0.441   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.547  -4.096   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.246  -5.468   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.784  -5.549   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.407  -6.760   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.869  -6.679   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.106  -8.132   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.617   0.787   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.387  -0.547   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.617   2.327   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.528   3.416   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.988   3.416   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.399   4.838   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.899   2.327   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.899   0.787   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.988  -0.302   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.399  -1.725   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.453   1.557   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.528  -0.302   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.118  -1.725   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.180  -2.947   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.653  -2.746   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.769  -4.370   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.832  -5.591   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.040   2.916   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.241   4.443   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.019   5.380   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.664   5.032   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16   36                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   22   10   18   29                                             
CONECT   29   28                                                            
CONECT   30   20   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   15   37   38   47                                             
CONECT   37   36                                                            
CONECT   38   36   39   53                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   46                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44   40                                                       
CONECT   47   44   36   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   38   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
6-[4-(Acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₄₀H₅₆O₁₆

Average Mass

792.8720 Da

Monoisotopic Mass

792.35684 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(CC(C3=COC=C3)C12C)OC(=O)C(C)C)C1(C)C(CC2(O)OCC(C)(O2)C1CC(=O)OC)OC(C)=O

InChI Identifier

InChI=1S/C40H56O16/c1-11-21(4)31(44)35(46)55-33-32(51-19-41)30(22(5)40(48)27(54-34(45)20(2)3)14-25(38(33,40)9)24-12-13-50-17-24)37(8)26(15-29(43)49-10)36(7)18-52-39(47,56-36)16-28(37)53-23(6)42/h12-13,17,19-21,25-28,30-33,44,47-48H,5,11,14-16,18H2,1-4,6-10H3

InChI Key

FDIYMPKNJVXZNA-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

Species Name	Source	Reference
Trichilia rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Fatty acid ester
Oxepane
Monosaccharide
Fatty acyl
Meta-dioxolane
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Methyl ester
Orthocarboxylic acid derivative
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.05	ALOGPS
logP	2.73	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	223.79 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	191.46 m³·mol⁻¹	ChemAxon
Polarizability	80.73 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	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate (NP0292034)

MOL for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D MOL for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D SDF for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D-SDF for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

PDB for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D PDB for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

SMILES for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

INCHI for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

Structure for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D Structure for NP0292034 (6-[4-(acetyloxy)-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-[(2-methylpropanoyl)oxy]-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)