NP-MRD: Showing NP-Card for cipadonoid D (NP0038543)

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Record Information

Version

2.0

Created at

2021-06-20 21:12:27 UTC

Updated at

2021-06-30 00:11:23 UTC

NP-MRD ID

NP0038543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cipadonoid D

Provided By

JEOL Database JEOL Logo

Description

Methyl 2-[(7R,8S,9S,10S,11S,12S,14R,16S)-9,14-bis(acetyloxy)-7-(furan-3-yl)-2,8,11,13,13-pentamethyl-5-oxo-6,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]Heptadeca-1,3-dien-12-yl]acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. cipadonoid D is found in Cipadessa cinerascens. cipadonoid D was first documented in 2009 (Fang, X., et al.). Based on a literature review very few articles have been published on methyl 2-[(7R,8S,9S,10S,11S,12S,14R,16S)-9,14-bis(acetyloxy)-7-(furan-3-yl)-2,8,11,13,13-pentamethyl-5-oxo-6,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]Heptadeca-1,3-dien-12-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123123D          

 79 83  0  0  0  0            999 V2000
   -0.3904   -3.1507   -4.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -1.7368   -4.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -1.3486   -2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.1061   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.1636   -2.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5463    0.6381   -2.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288    1.5890   -1.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5007    2.7965   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.0736   -0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7730    2.5489   -1.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9007    1.5506   -2.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5609    0.3516   -2.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.3777   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555   -0.9195   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    1.3237   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.1663   -3.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7466    0.0350   -4.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.3778   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.9658    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.1916    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.0559    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.6413    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.8588    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.1785    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -3.9907    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -5.1310    2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -3.3851    2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -2.2658    1.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8623    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -1.8007    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -1.4249    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -1.2680    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -1.5630    2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -1.1498    1.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0328   -0.5886    3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -0.0023    0.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1903    0.9028    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    1.2255    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    2.1533    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.8440   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    0.8653    0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6788   -3.3508   -5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -3.5459   -3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -3.6413   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5747   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.4906   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.2685   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    2.5201   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.3020   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    3.5552   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    2.8911    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    3.5150   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    2.7202   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    2.0036   -3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -1.0609   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -1.7543   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.9036   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.9108   -4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.2999   -5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.1469   -5.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    2.1863   -4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.2828   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.6257   -5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -2.4462    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -2.0380    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.9014    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.7327    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -2.6597    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -1.9962   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.2418    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.5223    3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.3826    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.0662    3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1297    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.4502   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    1.7316    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    3.1278    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    2.2766    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.6474    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  2  0  0  0  0
 30 29  1  0  0  0  0
 11 16  1  0  0  0  0
 34 35  1  1  0  0  0
 20 41  1  0  0  0  0
 16  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
 41  7  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  1  0  0  0  0
 34 28  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  2  0  0  0  0
 13 15  2  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 25 27  1  0  0  0  0
 16 17  1  6  0  0  0
 27 28  1  0  0  0  0
 16 18  1  0  0  0  0
  6  5  1  0  0  0  0
 21 22  1  0  0  0  0
  5  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  2  0  0  0  0
  3  4  2  0  0  0  0
 21 23  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  6  0  0  0
 29 33  2  0  0  0  0
 36 37  1  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 36 41  1  0  0  0  0
 38 39  1  0  0  0  0
 34 23  1  0  0  0  0
 38 40  2  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
  6 47  1  1  0  0  0
  9 51  1  1  0  0  0
 36 75  1  6  0  0  0
 24 67  1  0  0  0  0
 28 68  1  6  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 33 71  1  0  0  0  0
 31 70  1  0  0  0  0
 30 69  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 41 79  1  1  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -0.3904   -3.1507   -4.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -1.7368   -4.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -1.3486   -2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.1061   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.1636   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.6381   -2.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288    1.5890   -1.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5007    2.7965   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.0736   -0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7730    2.5489   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.5506   -2.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5609    0.3516   -2.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.3777   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555   -0.9195   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    1.3237   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.1663   -3.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7466    0.0350   -4.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.3778   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.9658    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.1916    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.0559    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.6413    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.8588    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.1785    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -3.9907    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -5.1310    2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -3.3851    2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -2.2658    1.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8623    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -1.8007    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -1.4249    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -1.2680    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -1.5630    2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -1.1498    1.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0328   -0.5886    3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -0.0023    0.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1903    0.9028    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    1.2255    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    2.1533    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.8440   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    0.8653    0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6788   -3.3508   -5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -3.5459   -3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -3.6413   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5747   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.4906   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.2685   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    2.5201   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.3020   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    3.5552   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    2.8911    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    3.5150   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    2.7202   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    2.0036   -3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -1.0609   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -1.7543   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.9036   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.9108   -4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.2999   -5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.1469   -5.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    2.1863   -4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.2828   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.6257   -5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -2.4462    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -2.0380    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.9014    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.7327    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -2.6597    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -1.9962   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.2418    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.5223    3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.3826    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.0662    3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1297    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.4502   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    1.7316    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    3.1278    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    2.2766    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.6474    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 33 32  1  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 11 16  1  0
 34 35  1  1
 20 41  1  0
 16  6  1  0
  6  7  1  0
  7  9  1  0
 41  7  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 11 12  1  0
 34 28  1  0
 12 13  1  0
 23 24  2  0
 13 15  2  0
 24 25  1  0
 13 14  1  0
 25 27  1  0
 16 17  1  6
 27 28  1  0
 16 18  1  0
  6  5  1  0
 21 22  1  0
  5  3  1  0
 10 11  1  0
  3  2  1  0
 25 26  2  0
  3  4  2  0
 21 23  1  0
  2  1  1  0
 28 29  1  0
  7  8  1  6
 29 33  2  0
 36 37  1  0
 34 36  1  0
 37 38  1  0
 36 41  1  0
 38 39  1  0
 34 23  1  0
 38 40  2  0
 10 52  1  0
 10 53  1  0
 11 54  1  6
  6 47  1  1
  9 51  1  1
 36 75  1  6
 24 67  1  0
 28 68  1  6
 22 64  1  0
 22 65  1  0
 22 66  1  0
 33 71  1  0
 31 70  1  0
 30 69  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 41 79  1  1
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
  5 45  1  0
  5 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
M  END


  Mrv1652306202123123D          

 79 83  0  0  0  0            999 V2000
   -0.3904   -3.1507   -4.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -1.7368   -4.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -1.3486   -2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.1061   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.1636   -2.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5463    0.6381   -2.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288    1.5890   -1.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5007    2.7965   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.0736   -0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7730    2.5489   -1.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9007    1.5506   -2.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5609    0.3516   -2.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.3777   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555   -0.9195   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    1.3237   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.1663   -3.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7466    0.0350   -4.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.3778   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.9658    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.1916    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.0559    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.6413    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.8588    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.1785    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -3.9907    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -5.1310    2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -3.3851    2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -2.2658    1.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8623    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -1.8007    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -1.4249    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -1.2680    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -1.5630    2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -1.1498    1.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0328   -0.5886    3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -0.0023    0.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1903    0.9028    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    1.2255    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    2.1533    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.8440   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    0.8653    0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6788   -3.3508   -5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -3.5459   -3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -3.6413   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5747   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.4906   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.2685   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    2.5201   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.3020   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    3.5552   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    2.8911    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    3.5150   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    2.7202   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    2.0036   -3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -1.0609   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -1.7543   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.9036   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.9108   -4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.2999   -5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.1469   -5.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    2.1863   -4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.2828   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.6257   -5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -2.4462    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -2.0380    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.9014    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.7327    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -2.6597    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -1.9962   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.2418    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.5223    3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.3826    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.0662    3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1297    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.4502   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    1.7316    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    3.1278    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    2.2766    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.6474    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  2  0  0  0  0
 30 29  1  0  0  0  0
 11 16  1  0  0  0  0
 34 35  1  1  0  0  0
 20 41  1  0  0  0  0
 16  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
 41  7  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  1  0  0  0  0
 34 28  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  2  0  0  0  0
 13 15  2  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 25 27  1  0  0  0  0
 16 17  1  6  0  0  0
 27 28  1  0  0  0  0
 16 18  1  0  0  0  0
  6  5  1  0  0  0  0
 21 22  1  0  0  0  0
  5  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  2  0  0  0  0
  3  4  2  0  0  0  0
 21 23  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  6  0  0  0
 29 33  2  0  0  0  0
 36 37  1  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 36 41  1  0  0  0  0
 38 39  1  0  0  0  0
 34 23  1  0  0  0  0
 38 40  2  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
  6 47  1  1  0  0  0
  9 51  1  1  0  0  0
 36 75  1  6  0  0  0
 24 67  1  0  0  0  0
 28 68  1  6  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 33 71  1  0  0  0  0
 31 70  1  0  0  0  0
 30 69  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 41 79  1  1  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])=C2C(=C3O[C@@]4([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]4(C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O10/c1-15-19-11-24(35)41-27(18-9-10-37-14-18)30(19,6)28(39-17(3)33)25-26(15)40-22-13-21(38-16(2)32)29(4,5)20(31(22,25)7)12-23(34)36-8/h9-11,14,20-22,25,27-28H,12-13H2,1-8H3/t20-,21+,22-,25+,27-,28-,30+,31+/m0/s1

> <INCHI_KEY>
JQGRJAYISRZYSY-ZOZSTKPRSA-N

> <FORMULA>
C31H38O10

> <MOLECULAR_WEIGHT>
570.635

> <EXACT_MASS>
570.246497424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.3218450272052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(7R,8S,9S,10S,11S,12S,14R,16S)-9,14-bis(acetyloxy)-7-(furan-3-yl)-2,8,11,13,13-pentamethyl-5-oxo-6,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1,3-dien-12-yl]acetate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
2.417073

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883640645481407

> <JCHEM_POLAR_SURFACE_AREA>
127.57000000000002

> <JCHEM_REFRACTIVITY>
144.6969

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(7R,8S,9S,10S,11S,12S,14R,16S)-9,14-bis(acetyloxy)-7-(furan-3-yl)-2,8,11,13,13-pentamethyl-5-oxo-6,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1,3-dien-12-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -0.3904   -3.1507   -4.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -1.7368   -4.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -1.3486   -2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.1061   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.1636   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.6381   -2.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288    1.5890   -1.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5007    2.7965   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.0736   -0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7730    2.5489   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.5506   -2.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5609    0.3516   -2.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.3777   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555   -0.9195   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    1.3237   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.1663   -3.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7466    0.0350   -4.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.3778   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.9658    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.1916    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.0559    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.6413    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.8588    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.1785    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -3.9907    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -5.1310    2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4645    2.5201   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.3020   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    3.5552   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    2.8911    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    3.5150   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    2.7202   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    2.0036   -3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -1.0609   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -1.7543   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.9036   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8853    3.2828   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.6257   -5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -2.4462    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -2.0380    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.9014    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.7327    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -2.6597    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -1.9962   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.2418    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.5223    3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.3826    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.0662    3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1297    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.4502   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    1.7316    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    3.1278    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    2.2766    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.6474    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 33 32  1  0
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  1 44  1  0
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 39 76  1  0
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 39 78  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.390  -3.151  -4.395  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.270  -1.737  -4.234  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.091  -1.349  -2.981  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.294  -2.106  -2.040  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.189   0.164  -2.899  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.546   0.638  -2.316  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.429   1.589  -1.030  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.501   2.797  -1.237  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.847   2.074  -0.601  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.773   2.549  -1.712  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.901   1.551  -2.863  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.561   0.352  -2.403  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.921   0.378  -2.383  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.455  -0.920  -1.859  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.620   1.324  -2.717  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.516   1.166  -3.462  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.747   0.035  -4.503  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.970   2.378  -4.255  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.459   0.966   0.097  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.405   0.192   0.555  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.574  -1.056   1.016  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.959  -1.641   1.158  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.412  -1.859   1.408  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.518  -3.179   1.656  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.410  -3.991   2.179  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.604  -5.131   2.578  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.792  -3.385   2.252  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.035  -2.266   1.375  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.475  -1.862   1.534  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.463  -1.801   0.505  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.640  -1.425   1.108  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.456  -1.268   2.442  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.156  -1.563   2.698  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.050  -1.150   1.578  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.033  -0.589   3.025  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.161  -0.002   0.514  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.190   0.903   1.021  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.256   1.226   0.247  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.166   2.153   0.992  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.449   0.844  -0.897  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.095   0.865   0.320  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.679  -3.351  -5.430  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.169  -3.546  -3.735  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.569  -3.641  -4.201  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   0.575  -3.893  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.657   0.491  -2.305  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.048  -0.269  -1.951  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.465   2.520  -1.664  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.294   3.302  -0.287  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.943   3.555  -1.883  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.766   2.891   0.131  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.424   3.515  -2.090  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.766   2.720  -1.278  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.507   2.004  -3.659  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.477  -1.061  -2.223  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.852  -1.754  -2.227  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.455  -0.904  -0.768  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.021  -0.911  -4.024  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.554   0.300  -5.196  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.855  -0.147  -5.112  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.993   2.186  -4.705  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.885   3.283  -3.656  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.648   2.626  -5.082  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.113  -2.446   0.432  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.111  -2.038   2.168  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.749  -0.901   0.997  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.444  -3.733   1.560  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.942  -2.660   0.351  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.328  -1.996  -0.550  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.642  -1.242   0.747  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.870  -1.522   3.741  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.154  -1.383   3.771  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.898  -0.066   3.260  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.845   0.130   3.186  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.483  -0.450  -0.421  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.412   1.732   1.970  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.685   3.128   1.105  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.096   2.277   0.431  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.032   1.647   1.096  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   45   46                                             
CONECT    6   16    7    5   47                                             
CONECT    7    6    9   41    8                                             
CONECT    8    7   48   49   50                                             
CONECT    9   10    7   19   51                                             
CONECT   10    9   11   52   53                                             
CONECT   11   16   12   10   54                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   55   56   57                                             
CONECT   15   13                                                            
CONECT   16   11    6   17   18                                             
CONECT   17   16   58   59   60                                             
CONECT   18   16   61   62   63                                             
CONECT   19    9   20                                                       
CONECT   20   41   19   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   64   65   66                                             
CONECT   23   24   21   34                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   34   27   29   68                                             
CONECT   29   30   28   33                                                  
CONECT   30   31   29   69                                                  
CONECT   31   32   30   70                                                  
CONECT   32   33   31                                                       
CONECT   33   32   29   71                                                  
CONECT   34   35   28   36   23                                             
CONECT   35   34   72   73   74                                             
CONECT   36   37   34   41   75                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   76   77   78                                             
CONECT   40   38                                                            
CONECT   41   20    7   36   79                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   41                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -0.3904   -3.1507   -4.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -1.7368   -4.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -1.3486   -2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.1061   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    0.1636   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.6381   -2.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288    1.5890   -1.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5007    2.7965   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.0736   -0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7730    2.5489   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.5506   -2.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5609    0.3516   -2.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.3777   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555   -0.9195   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    1.3237   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.1663   -3.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7466    0.0350   -4.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.3778   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.9658    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.1916    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.0559    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.6413    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -1.8588    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.1785    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -3.9907    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -5.1310    2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -3.3851    2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -2.2658    1.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8623    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -1.8007    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -1.4249    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -1.2680    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -1.5630    2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -1.1498    1.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0328   -0.5886    3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -0.0023    0.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1903    0.9028    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    1.2255    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    2.1533    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.8440   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    0.8653    0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6788   -3.3508   -5.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -3.5459   -3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -3.6413   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5747   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.4906   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.2685   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    2.5201   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    3.3020   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    3.5552   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    2.8911    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    3.5150   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    2.7202   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    2.0036   -3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -1.0609   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -1.7543   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.9036   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.9108   -4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.2999   -5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.1469   -5.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    2.1863   -4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.2828   -3.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.6257   -5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -2.4462    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -2.0380    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.9014    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.7327    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -2.6597    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -1.9962   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.2418    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.5223    3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.3826    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.0662    3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1297    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.4502   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    1.7316    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    3.1278    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    2.2766    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.6474    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 33 32  1  0
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 39 78  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(7R,8S,9S,10S,11S,12S,14R,16S)-9,14-bis(acetyloxy)-7-(furan-3-yl)-2,8,11,13,13-pentamethyl-5-oxo-6,17-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1,3-dien-12-yl]acetic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₀

Average Mass

570.6350 Da

Monoisotopic Mass

570.24650 Da

IUPAC Name

methyl 2-[(7R,8S,9S,10S,11S,12S,14R,16S)-9,14-bis(acetyloxy)-7-(furan-3-yl)-2,8,11,13,13-pentamethyl-5-oxo-6,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1,3-dien-12-yl]acetate

Traditional Name

methyl [(7R,8S,9S,10S,11S,12S,14R,16S)-9,14-bis(acetyloxy)-7-(furan-3-yl)-2,8,11,13,13-pentamethyl-5-oxo-6,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1,3-dien-12-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])=C2C(=C3O[C@@]4([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]4(C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H38O10/c1-15-19-11-24(35)41-27(18-9-10-37-14-18)30(19,6)28(39-17(3)33)25-26(15)40-22-13-21(38-16(2)32)29(4,5)20(31(22,25)7)12-23(34)36-8/h9-11,14,20-22,25,27-28H,12-13H2,1-8H3/t20-,21+,22-,25+,27-,28-,30+,31+/m0/s1

InChI Key

JQGRJAYISRZYSY-ZOZSTKPRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cipadessa cinerascens	JEOL database	Fang, X., et al, Tetrahedron 65, 7408 (2009)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Dihydropyranone
Pyran
Furan
Tetrahydrofuran
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.83	ALOGPS
logP	2.42	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	144.7 m³·mol⁻¹	ChemAxon
Polarizability	58.32 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

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

44249942

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fang, X., et al. (2009). Fang, X., et al, Tetrahedron 65, 7408 (2009). Tetrahedron.

Showing NP-Card for cipadonoid D (NP0038543)

MOL for NP0038543 (cipadonoid D)

3D MOL for NP0038543 (cipadonoid D)

3D SDF for NP0038543 (cipadonoid D)

3D-SDF for NP0038543 (cipadonoid D)

PDB for NP0038543 (cipadonoid D)

3D PDB for NP0038543 (cipadonoid D)

SMILES for NP0038543 (cipadonoid D)

INCHI for NP0038543 (cipadonoid D)

Structure for NP0038543 (cipadonoid D)

3D Structure for NP0038543 (cipadonoid D)