NP-MRD: Showing NP-Card for (1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate (NP0184846)

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Record Information

Version

2.0

Created at

2022-09-04 00:04:45 UTC

Updated at

2022-09-04 00:04:45 UTC

NP-MRD ID

NP0184846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate

Description

Gagunin K belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on gagunin K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202042D          

 50 52  0  0  1  0            999 V2000
   -2.4098   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -5.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -5.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -6.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -5.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -6.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6307   -5.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8022   -5.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -6.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0077   -6.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3091   -5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -5.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791   -5.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4936   -5.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -6.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6087   -7.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -6.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308   -5.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -6.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -7.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4791   -8.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -8.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -9.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -9.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -9.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -7.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7781   -7.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -7.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -7.8797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7702   -8.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -9.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -9.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827  -10.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702  -11.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -7.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2853   -7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -6.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3501   -7.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -8.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -8.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -8.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -9.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670  -10.2637    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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13  9  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

112114  0  0  0  0  0  0  0  0999 V2000
    7.2048   -4.0931   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   -2.8504    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -1.6196   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -1.4012   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.2092   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -1.2156    1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -1.0105   -0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.8214    0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5810   -1.8785    0.1577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -2.7255   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -3.8678   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -2.0392   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.2566    0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7325   -0.9030   -0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9846   -1.6345   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -2.3117   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -2.9273   -3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -2.5591   -1.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1975   -3.0419   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -1.3111   -1.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6720   -0.7218   -2.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162   -0.6196   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5199    0.0352   -3.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985   -1.0780   -1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.2673   -0.4677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0670    0.3865    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    1.6911    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    2.2946   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    2.3519    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    1.4012    2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    0.1452    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046   -0.6643    0.2680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2970   -1.9402    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    0.4033    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.0534    1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3243    2.1098    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    3.4409    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    3.7991    1.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    4.4189   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    5.0914   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    5.8003    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.0801    1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2010   -0.2622    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.4929    0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7148    1.4115    1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    2.6436    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    3.0347   -0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    3.5759    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    3.0577    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    2.8274    3.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -4.1571   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -4.0286   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -4.9771    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -2.7791    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401   -2.9684    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -0.7460    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -1.8064   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.5696   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -2.3205   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -0.8816    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.5675    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -3.2537   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -3.8305   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -3.9542   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -4.8810   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -2.2193   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -0.9718   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.5012   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -1.7475    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    0.1569   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -1.6522   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -3.1437   -4.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.1877   -4.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -3.8594   -3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -3.4018   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490   -3.5625   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -1.6437   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    1.1165   -3.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4490   -0.4842   -3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.0711   -4.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    0.5199   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    2.5085    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    3.3224    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022    1.8774    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    1.1192    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4350    0.1009    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -0.7313    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4041    0.0168    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.8153    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -2.0383    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -1.8018    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.2438    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -0.0038    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.6246    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    3.8839   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    5.1342   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    4.3781   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    5.8313   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    6.0579    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    6.7586    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    5.1799    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.0567    3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    0.1931    2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -1.3717    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    0.8206   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    3.9134    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    4.5369    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    2.0628    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    3.7405    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    2.7528    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    3.7662    4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 99  1  0
 41100  1  0
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 43102  1  0
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 44105  1  6
 48106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
 50110  1  0
 50111  1  0
 50112  1  0
M  END


  Mrv1652309042202042D          

 50 52  0  0  1  0            999 V2000
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   -1.6954   -5.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2664   -5.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1625   -5.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -6.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3091   -5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -5.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7791   -5.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4936   -5.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -6.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6087   -7.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -6.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308   -5.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -6.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -7.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4791   -8.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -8.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -9.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -9.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -9.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -7.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7781   -7.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -7.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -7.8797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7702   -8.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -9.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -9.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702  -10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827  -10.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702  -11.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -7.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2853   -7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -6.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3501   -7.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -8.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -8.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -8.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -9.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670  -10.2637    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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13  9  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184846

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O11/c1-11-15-19-30(44)48-34-31(22(5)6)32-25-20-23(7)33(45)35(46-24(8)40)36(49-28(42)17-13-3)38(25,9)21-26(47-27(41)16-12-2)39(32,10)37(34)50-29(43)18-14-4/h20,22,25-26,31-37,45H,11-19,21H2,1-10H3/t25-,26+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1

> <INCHI_KEY>
INJPRTBCZDYGGA-KONRAZDYSA-N

> <FORMULA>
C39H62O11

> <MOLECULAR_WEIGHT>
706.914

> <EXACT_MASS>
706.429212816

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.83266887791322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl pentanoate

> <JCHEM_LOGP>
6.713782875333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.515284385237322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.448214609897195

> <JCHEM_POLAR_SURFACE_AREA>
151.73000000000002

> <JCHEM_REFRACTIVITY>
184.3171000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1H,2H,3H,4H,5H,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.498 -11.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.165 -10.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.831 -11.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.497 -10.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.836 -11.523   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.836 -13.063   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.170 -10.753   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.504 -11.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.911 -10.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.231  -9.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.695  -8.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.086  -8.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.941 -12.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.481 -12.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.044 -10.608   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.515 -10.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.745  -8.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.788 -11.021   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.121 -10.251   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.903 -12.557   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.336 -13.120   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.540 -12.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.311 -10.637   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.974 -12.722   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.774 -13.605   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.228 -15.076   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.180 -16.205   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.679 -15.862   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.634 -17.677   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.136 -18.019   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.183 -16.890   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.251 -13.375   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.919 -14.763   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.481 -14.709   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.941 -14.709   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.171 -16.042   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.941 -17.376   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.481 -17.376   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.171 -18.710   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.941 -20.043   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.171 -21.377   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.171 -13.375   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.266 -14.621   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.665 -13.055   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.520 -14.085   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.840 -15.592   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.305 -16.068   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.696 -16.622   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.016 -18.128   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.872 -19.159   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   42                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   25   14   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   35   13   43   44                                             
CONECT   43   42                                                            
CONECT   44   42    8   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₁

Average Mass

706.9140 Da

Monoisotopic Mass

706.42921 Da

IUPAC Name

(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl pentanoate

Traditional Name

(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1H,2H,3H,4H,5H,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl pentanoate

CAS Registry Number

Not Available

SMILES

CCCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CCC

InChI Identifier

InChI=1S/C39H62O11/c1-11-15-19-30(44)48-34-31(22(5)6)32-25-20-23(7)33(45)35(46-24(8)40)36(49-28(42)17-13-3)38(25,9)21-26(47-27(41)16-12-2)39(32,10)37(34)50-29(43)18-14-4/h20,22,25-26,31-37,45H,11-19,21H2,1-10H3/t25-,26+,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1

InChI Key

INJPRTBCZDYGGA-KONRAZDYSA-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 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
Sesquiterpenoid
Fatty acid ester
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	6.71	ChemAxon
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	184.32 m³·mol⁻¹	ChemAxon
Polarizability	77.83 Å³	ChemAxon
Number of Rings	3	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

C00039238

Chemspider ID

23342905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25135701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate (NP0184846)

MOL for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

3D MOL for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

3D SDF for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

3D-SDF for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

PDB for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

3D PDB for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

SMILES for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

INCHI for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

Structure for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)

3D Structure for NP0184846 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-7-(acetyloxy)-3,4,6-tris(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl pentanoate)