NP-MRD: Showing NP-Card for 1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate (NP0178009)

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Record Information

Version

2.0

Created at

2022-09-03 15:55:38 UTC

Updated at

2022-09-03 15:55:38 UTC

NP-MRD ID

NP0178009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate

Description

[1,4,5',7'-Tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]Dodecan]-3'-en-9b-yl]methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate is found in Ruptiliocarpon caracolito. Based on a literature review very few articles have been published on [1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]Dodecan]-3'-en-9b-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217552D          

 55 60  0  0  0  0            999 V2000
    7.8035   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -3.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -4.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -2.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -3.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    1.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    2.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    3.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    1.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -1.7972    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  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
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 15 52  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    7.4645   -2.0435   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.4461    0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -0.9522    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -1.6495    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -3.1320    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -1.0881    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9699   -1.4996    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.7970   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -1.4040   -0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3918   -2.1853    0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -3.4629    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -4.2370    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -3.9741   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0317   -0.2271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8143    0.9206   -0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2432    1.4087   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    2.1159   -2.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717    2.6089   -3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    3.3738   -4.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    2.3876   -3.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    2.0946    0.7459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6276    3.3384    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.3341    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    5.6123   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    4.1339    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.9221    1.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7404    3.1998    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    0.6156    0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8847   -0.1439    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.0663    3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -0.8758    1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -1.1280    0.9486 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1692   -3.2923    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -4.7538    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -2.7914    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.4364   -0.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1050    0.0728   -0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0133   -1.0002   -0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.9564   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2341   -2.0568   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    0.0702    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    0.8191   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    2.0045   -1.7842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1366    3.0614   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    1.3800   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.7680   -0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6972    1.7089    0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    2.4554   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    3.3756   -0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6068   -3.4626   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0945   -0.5703    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -2.9081   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2305   -4.8243    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -3.5587    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2519    0.1778   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    2.0978   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.5805   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1009    2.7335   -4.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    4.0488   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    2.1988    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7126   -5.2797    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2245   -1.6083   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0363   -1.7079   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5936    0.2003   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    1.1721   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    4.0526   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    2.9357   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6567    0.6891   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.7696    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    0.8048   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    2.1123    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
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  9 14  1  0
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 15 16  1  6
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 32 37  1  0
 37 38  1  6
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 15 52  1  0
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 28 14  1  0
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 48 37  1  0
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  1 56  1  0
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 19 74  1  0
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 27 83  1  0
 27 84  1  0
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 32 89  1  1
 35 90  1  0
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 38 95  1  0
 39 96  1  1
 44100  1  0
 44101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 52107  1  1
 53108  1  0
 53109  1  0
M  END


  Mrv1652309032217552D          

 55 60  0  0  0  0            999 V2000
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    2.4116   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7112   -1.7972    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 21 26  1  0  0  0  0
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 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  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
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 15 52  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0178009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C2(C)CC(OC(C)=O)C3C(COC(C)=O)(C(OC(C)=O)C(C)C33C(C)=CC(OC(C)=O)C4(C)C(CC5(C)CC34OC5=O)OC(C)=O)C2CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H54O14/c1-19-13-30(52-24(6)44)38(11)31(53-25(7)45)16-36(9)17-40(38,55-35(36)48)41(19)21(3)34(54-26(8)46)39(18-50-22(4)42)29-14-27(47)32(49-12)20(2)37(29,10)15-28(33(39)41)51-23(5)43/h13,21,28-31,33-34H,14-18H2,1-12H3

> <INCHI_KEY>
GEUWXNQZCXNOOI-UHFFFAOYSA-N

> <FORMULA>
C41H54O14

> <MOLECULAR_WEIGHT>
770.869

> <EXACT_MASS>
770.351356419

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
80.00577551705052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-9b-yl]methyl acetate

> <JCHEM_LOGP>
2.0003320309999983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47996197925027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.880746560984953

> <JCHEM_POLAR_SURFACE_AREA>
184.1

> <JCHEM_REFRACTIVITY>
191.69130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-9b-ylmethyl acetate

> <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      14.566  -1.553   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.071  -0.943   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.395  -1.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.272  -0.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.561   0.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.798  -0.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.596   0.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.674   0.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.200   0.009   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.412   1.164   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.686   0.500   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.439  -1.009   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.882   0.727   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.850  -1.491   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.974  -2.544   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.856  -4.196   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.495  -5.854   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.820  -6.907   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.419  -6.906   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.182  -8.473   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.320  -3.938   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.872  -5.530   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.947  -6.895   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.418  -8.465   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.087  -6.739   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.792  -3.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.209  -5.346   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.502  -2.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.278  -3.198   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.273  -4.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.843  -2.617   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.614  -1.088   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.138  -1.546   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.641  -2.345   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.131  -3.875   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.195  -1.828   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.833  -0.120   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.007  -0.025   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.417   1.448   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.471   2.988   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.936   4.570   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.568   5.217   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.614   6.033   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.624   2.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.160   1.976   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.294   3.716   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.701   0.671   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.393  -0.646   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.064  -0.489   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.505   1.082   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.457   2.560   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.448  -2.097   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.572  -3.150   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.045  -2.704   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.528  -3.355   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   52                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   28                                                  
CONECT   15   14   16   21   52                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   14   29   48                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39   48                                             
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   47   50                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   37   28   49                                             
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   15    6   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
[1,4,5',7'-Tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0,]dodecan]-3'-en-9b-yl]methyl acetic acid	Generator

Chemical Formula

C₄₁H₅₄O₁₄

Average Mass

770.8690 Da

Monoisotopic Mass

770.35136 Da

IUPAC Name

[1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-9b-yl]methyl acetate

Traditional Name

1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-9b-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(C)C2(C)CC(OC(C)=O)C3C(COC(C)=O)(C(OC(C)=O)C(C)C33C(C)=CC(OC(C)=O)C4(C)C(CC5(C)CC34OC5=O)OC(C)=O)C2CC1=O

InChI Identifier

InChI=1S/C41H54O14/c1-19-13-30(52-24(6)44)38(11)31(53-25(7)45)16-36(9)17-40(38,55-35(36)48)41(19)21(3)34(54-26(8)46)39(18-50-22(4)42)29-14-27(47)32(49-12)20(2)37(29,10)15-28(33(39)41)51-23(5)43/h13,21,28-31,33-34H,14-18H2,1-12H3

InChI Key

GEUWXNQZCXNOOI-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
Ruptiliocarpon caracolito	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Hexacarboxylic acid or derivatives
Caprolactone
Cyclohexenone
Oxepane
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Cyclic ketone
Lactone
Ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2	ChemAxon
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	191.69 m³·mol⁻¹	ChemAxon
Polarizability	80.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75239097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate (NP0178009)

MOL for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

3D MOL for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

3D SDF for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

3D-SDF for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

PDB for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

3D PDB for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

SMILES for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

INCHI for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

Structure for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)

3D Structure for NP0178009 (1,4,5',7'-tetrakis(acetyloxy)-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-9b-ylmethyl acetate)