NP-MRD: Showing NP-Card for methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate (NP0177362)

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Record Information

Version

2.0

Created at

2022-09-03 15:11:29 UTC

Updated at

2022-09-03 15:11:29 UTC

NP-MRD ID

NP0177362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

Description

Methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-(acetyloxy)-3-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate is found in Trichilia elegans. Based on a literature review very few articles have been published on methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-(acetyloxy)-3-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217112D          

 44 47  0  0  1  0            999 V2000
    5.4533    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -0.8218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4139   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -2.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6567   -2.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -4.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.5964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9570   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -2.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1253   -1.8772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0422   -1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.8403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5359   -2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -2.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5994   -3.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -1.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8162   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -0.7719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430   -0.3846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3814    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.3299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180    1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 17 27  1  0  0  0  0
 16 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  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
 35 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -6.0480   -1.8372    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -2.0483    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045   -3.2199    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -1.1275   -0.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7649   -1.7572   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -2.4060   -0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8265   -3.0237   -1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -4.3762   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -4.8221   -2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.1497   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.4858    0.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1571   -2.0706    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -1.2957    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -2.2121    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.6624    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6167    0.6656    0.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7834    0.1994    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248    1.2239    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449    1.2226    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    2.4142    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169   -0.0585    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    1.4375   -0.4512 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8429    1.3710   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    0.3580   -1.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0255    0.4099   -2.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    0.6727   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.0462    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9690    0.7074   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.9954    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.5837    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.0960    0.4861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1417   -0.0402    0.4672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7486    0.0873    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    1.2544   -0.2509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0063    2.5186    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    3.5848   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    3.7704   -1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    4.3716   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648    5.3859   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    1.3507   -0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    1.4806   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384    1.5715   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775    1.5251   -2.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3992   -1.0246   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -2.4805    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -3.2066    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -3.5328    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -4.1353    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3853   -0.9738   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2334   -3.2759    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -2.2125    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -1.7270   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -0.3782    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    1.6759    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -0.0315    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6769    2.0541    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    2.8236    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239    3.2260    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372   -0.6518    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6601    0.2290    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    2.4123   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    1.8906   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7811   -0.0242   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5140    0.0467   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    1.0821   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    2.0076    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3332    0.3446   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -0.8918    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6989    6.3699   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5627    1.1990   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180    2.6070   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    0.9221   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0
 39 37  1  0
 37 38  2  0
 37 36  1  0
 36 35  1  0
 35 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 35 33  1  0
 33 34  1  1
 33  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  1
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 32 31  1  0
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 28 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
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 17 18  1  0
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  2  1  2  3
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 36 91  1  0
 36 92  1  0
 35 90  1  6
 43 96  1  0
 43 97  1  0
 43 98  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
  4 50  1  6
  5 51  1  0
  5 52  1  0
  6 53  1  1
  9 54  1  0
  9 55  1  0
  9 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 32 86  1  6
 31 84  1  0
 31 85  1  0
 30 82  1  0
 30 83  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 16 63  1  1
 15 61  1  0
 15 62  1  0
 14 60  1  0
 17 64  1  1
 18 65  1  0
 18 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  1
 24 74  1  0
 25 75  1  1
 26 76  1  0
 27 77  1  0
 27 78  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652309032217112D          

 44 47  0  0  1  0            999 V2000
    5.4533    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -0.8218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4139   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -2.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6567   -2.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -4.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.5964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9570   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -2.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1253   -1.8772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0422   -1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.8403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5359   -2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -2.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5994   -3.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -1.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8162   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -0.7719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430   -0.3846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3814    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.3299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180    1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 17 27  1  0  0  0  0
 16 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  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
 35 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0177362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](CC=C21)[C@H]1COC(C)(C)[C@@H](O)[C@H](O)C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O9/c1-19(2)24-16-28(43-20(3)36)35(9)26-12-11-23(22-15-25(38)31(40)32(5,6)42-18-22)33(26,7)14-13-27(35)34(24,8)29(44-21(4)37)17-30(39)41-10/h12,22-25,27-29,31,38,40H,1,11,13-18H2,2-10H3/t22-,23+,24+,25-,27-,28-,29+,31+,33+,34+,35+/m1/s1

> <INCHI_KEY>
HOACHHFCSGSFJK-SMYCZFAKSA-N

> <FORMULA>
C35H54O9

> <MOLECULAR_WEIGHT>
618.808

> <EXACT_MASS>
618.376783319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.85660496966725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-(acetyloxy)-3-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

> <JCHEM_LOGP>
3.2315677549999973

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.98220711955917

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.045841628388843

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1901593068770397

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
164.66660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-(acetyloxy)-3-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.179   0.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.653  -0.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.959  -1.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.293  -1.534   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.239  -3.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.880  -3.796   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.826  -5.335   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.132  -6.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.492  -5.428   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.078  -7.690   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.574  -2.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.520  -4.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.214  -3.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.841  -5.197   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.305  -5.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.728  -3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.234  -3.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.079  -1.996   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.453  -1.301   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.853  -1.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.166  -0.433   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.393  -1.910   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.226  -3.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.734  -3.748   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.290  -4.658   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.986  -6.032   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.750  -4.689   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.908  -2.887   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.524  -2.212   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.962  -1.348   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.321  -0.625   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.627  -1.441   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.987  -0.718   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.312   0.666   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.757   0.616   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.987   1.949   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.447   1.949   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.677   0.616   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.677   3.283   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.137   3.283   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.297   0.616   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.067   1.949   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.297   3.283   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.607   1.949   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13   32                                             
CONECT   12   11                                                            
CONECT   13   11   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   17                                                       
CONECT   28   16   13   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   11   33                                                  
CONECT   33   32    4   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   35   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
Methyl (3S)-3-[(3S,3as,5ar,6S,7S,9R,9ar)-9-(acetyloxy)-3-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9H,9ah-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoic acid	Generator

Chemical Formula

C₃₅H₅₄O₉

Average Mass

618.8080 Da

Monoisotopic Mass

618.37678 Da

IUPAC Name

methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-(acetyloxy)-3-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

Traditional Name

methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-(acetyloxy)-3-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](CC=C21)[C@H]1COC(C)(C)[C@@H](O)[C@H](O)C1)C(C)=C

InChI Identifier

InChI=1S/C35H54O9/c1-19(2)24-16-28(43-20(3)36)35(9)26-12-11-23(22-15-25(38)31(40)32(5,6)42-18-22)33(26,7)14-13-27(35)34(24,8)29(44-21(4)37)17-30(39)41-10/h12,22-25,27-29,31,38,40H,1,11,13-18H2,2-10H3/t22-,23+,24+,25-,27-,28-,29+,31+,33+,34+,35+/m1/s1

InChI Key

HOACHHFCSGSFJK-SMYCZFAKSA-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 elegans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Oxepane
Fatty acyl
Methyl ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	3.23	ChemAxon
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	164.67 m³·mol⁻¹	ChemAxon
Polarizability	68.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

162911179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate (NP0177362)

MOL for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

3D MOL for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

3D SDF for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

3D-SDF for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

PDB for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

3D PDB for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

SMILES for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

INCHI for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

Structure for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)

3D Structure for NP0177362 (methyl (3s)-3-[(3s,3as,5ar,6s,7s,9r,9ar)-9-(acetyloxy)-3-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate)