NP-MRD: Showing NP-Card for methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate (NP0325425)

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Record Information

Version

2.0

Created at

2022-09-12 06:10:42 UTC

Updated at

2022-09-12 06:10:42 UTC

NP-MRD ID

NP0325425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate

Description

methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate is found in Cipadessa cinerascens.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204232D          

 41 45  0  0  1  0            999 V2000
    4.0877    1.7495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2539    0.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057    0.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0102   -0.2744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1732   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    0.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5474    1.4158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2542    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6383    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6535    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    2.0373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    2.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    3.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -1.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
  7 19  1  6  0  0  0
  3 19  1  1  0  0  0
 19 20  2  0  0  0  0
  6 21  1  6  0  0  0
  4 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 26 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
  2 41  1  6  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    1.9585   -3.2741    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -2.0300    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -1.5154   -0.7677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5033   -0.3485   -1.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5693   -0.4395   -2.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.5354   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.3624   -5.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    1.5424   -2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.2724   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.1046    0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3944   -0.5971    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    1.2893    1.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0322    2.1626    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    2.2191    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    3.2132    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    3.7004    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    3.1264    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.2368    2.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.0850    3.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    0.1342    4.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.2200    2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.9211    1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7863   -0.0730    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -0.9433    1.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3822   -0.2774    2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.4964    1.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7585    0.2118    2.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -0.3141    2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9023    0.4764    3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.5568    2.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    0.0478   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0647   -0.2434   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    1.5737    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -0.4440   -0.8132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9580   -0.9313   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.0801   -3.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -0.2805   -4.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    1.4141   -2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    2.3534   -3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -1.3702   -0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1483   -2.8084   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -3.5565    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -4.0349   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -2.3543   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.6521   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.7220   -5.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -0.7290   -5.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    0.8611   -5.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.5677   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -1.2678   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.0773    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -0.5762    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -1.6254    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    1.7527    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.6140    2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    3.4794    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    3.3698   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -1.9294    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -1.6829    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.8928    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.8143    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.7597    3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.5534    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8747    0.4195    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    1.5389    3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    0.0546    4.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -0.9082   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -0.6525    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    0.7035   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    1.8870    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    2.0733   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.9606   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    0.4726   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.8879   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.2100   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.6757   -4.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    1.9442   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    3.2709   -3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.8617   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -3.4967   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -3.2351    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 36  1  0
 36 37  2  0
 36 35  1  0
 35 34  1  0
 34 31  1  0
 31 32  1  6
 31 33  1  0
 31 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 22 23  1  1
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 12  1  0
 12 13  1  0
 13 17  2  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 12 10  1  0
 10 11  1  1
 10  9  1  0
  9  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  3 40  1  0
 40 41  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 40 34  1  0
 40 24  1  0
 10 22  1  0
  2 22  1  0
 14 13  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 35 74  1  0
 35 75  1  0
 34 73  1  6
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 26 63  1  6
 25 61  1  0
 25 62  1  0
 24 60  1  1
 21 58  1  0
 21 59  1  0
 12 54  1  6
 17 57  1  0
 15 56  1  0
 14 55  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
  9 49  1  0
  9 50  1  0
  4 45  1  6
  7 46  1  0
  7 47  1  0
  7 48  1  0
  3 44  1  6
  1 42  1  0
  1 43  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
M  END


  Mrv1652304292204232D          

 41 45  0  0  1  0            999 V2000
    4.0877    1.7495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2539    0.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6057    0.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0102   -0.2744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1732   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    0.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5474    1.4158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2542    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6383    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6535    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    2.0373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    2.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    3.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -1.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
  7 19  1  6  0  0  0
  3 19  1  1  0  0  0
 19 20  2  0  0  0  0
  6 21  1  6  0  0  0
  4 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 26 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
  2 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0325425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)[C@@H](C[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)C[C@@H](OC(C)=O)[C@@H](C4=C)[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O10/c1-16-26-20(38-17(2)32)13-29(6)27(19-9-10-37-15-19)40-25(35)14-31(16,29)41-23-12-22(39-18(3)33)28(4,5)21(30(23,26)7)11-24(34)36-8/h9-10,15,20-23,26-27H,1,11-14H2,2-8H3/t20-,21+,22-,23+,26?,27+,29+,30-,31+/m1/s1

> <INCHI_KEY>
VYCLTUNEIJAHFU-XZXYHSAESA-N

> <FORMULA>
C31H40O10

> <MOLECULAR_WEIGHT>
572.651

> <EXACT_MASS>
572.262147488

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.13714298888915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,3S,5R,7S,8S,9R,10R,12S,13R)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
2.5996121133333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869408082076473

> <JCHEM_POLAR_SURFACE_AREA>
127.57000000000001

> <JCHEM_REFRACTIVITY>
142.2243

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,3S,5R,7S,8S,9R,10R,12S,13R)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.630   3.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.941   1.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.731   0.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.619  -0.512   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.057  -0.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.664   1.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.755   2.643   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.075   3.702   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.942   4.018   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.389   4.186   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.764   5.594   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.478   2.931   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.094   1.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.192   0.278   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.671  -1.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.427  -2.094   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.821  -1.191   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.348   0.275   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.730   1.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.634   0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.661   0.209   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.072  -1.984   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.574  -2.327   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.622  -1.199   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.027  -3.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.402   1.272   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.553   2.295   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.243   3.803   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.782   4.289   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.394   4.826   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.084   6.334   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.623   6.820   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.235   7.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.616   1.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.072   2.552   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.712  -0.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.174  -0.722   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.325   0.301   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.484  -2.231   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.945  -2.716   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.265   0.252   0.000  0.00  0.00           C+0
CONECT    1    2    8   29                                                  
CONECT    2    1    3   26   41                                             
CONECT    3    2    4   19                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13   21                                             
CONECT    7    6    8    9   19                                             
CONECT    8    7    1                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19    7    3   20                                                  
CONECT   20   19                                                            
CONECT   21    6                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2   27   36                                                  
CONECT   27   26   28   34   35                                             
CONECT   28   27   29   30                                                  
CONECT   29   28    1                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27                                                            
CONECT   35   27                                                            
CONECT   36   26   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41    2                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₀

Average Mass

572.6510 Da

Monoisotopic Mass

572.26215 Da

IUPAC Name

methyl 2-[(1S,3S,5R,7S,8S,9R,10R,12S,13R)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

Traditional Name

methyl [(1S,3S,5R,7S,8S,9R,10R,12S,13R)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)[C@@H](C[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)C[C@@H](OC(C)=O)[C@@H](C4=C)[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C31H40O10/c1-16-26-20(38-17(2)32)13-29(6)27(19-9-10-37-15-19)40-25(35)14-31(16,29)41-23-12-22(39-18(3)33)28(4,5)21(30(23,26)7)11-24(34)36-8/h9-10,15,20-23,26-27H,1,11-14H2,2-8H3/t20-,21+,22-,23+,26?,27+,29+,30-,31+/m1/s1

InChI Key

VYCLTUNEIJAHFU-XZXYHSAESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
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
Cipadessa cinerascens	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.21	ALOGPS
logP	2.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	127.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.22 m³·mol⁻¹	ChemAxon
Polarizability	59.14 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate (NP0325425)

MOL for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D MOL for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D SDF for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D-SDF for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

PDB for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D PDB for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

SMILES for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

INCHI for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

Structure for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D Structure for NP0325425 (methyl 2-[(1s,3s,5r,7s,8s,9r,10r,12s,13s)-5,10-bis(acetyloxy)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)