NP-MRD: Showing NP-Card for senedensiscin C (NP0042771)

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Record Information

Version

2.0

Created at

2021-06-21 00:20:55 UTC

Updated at

2021-06-30 00:18:03 UTC

NP-MRD ID

NP0042771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

senedensiscin C

Provided By

JEOL Database JEOL Logo

Description

senedensiscin C is found in Senecio densiserratus. senedensiscin C was first documented in 2013 (Chen, J.-J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102203D          

 79 81  0  0  0  0            999 V2000
   -2.3363   -3.1975   -7.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.8079   -6.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -1.0053   -5.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.3823   -5.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.4778   -4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -2.5987   -4.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.4631   -3.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.7815   -2.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7606   -1.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7708   -2.0218   -0.7003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286   -2.0374    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.4306   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.7626   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4022    0.2395    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.9883    2.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0164    1.5698    4.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5773    3.1527    6.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7119    0.3350   -1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6705    0.8153    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.2575    4.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.6657    5.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    4.2440    3.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    3.6526    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    4.1534    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.2515    6.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    2.7604    6.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    2.6207    6.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    3.7101    5.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    2.1181    4.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    0.7626    5.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    2.8917    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.8532    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0849   -0.0733   -4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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 16 20  1  0  0  0  0
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 20 21  1  0  0  0  0
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 31 22  1  0  0  0  0
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  7  5  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
  2 39  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8  7  1  0  0  0  0
 34 35  1  0  0  0  0
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 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
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M  END

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
   -2.3363   -3.1975   -7.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.8079   -6.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -1.0053   -5.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.3823   -5.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.4778   -4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -2.5987   -4.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.4631   -3.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.7815   -2.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7606   -1.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7708   -2.0218   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.0374    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.4306   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.7626   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4022    0.2395    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.9883    2.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8103    0.2684    2.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566   -1.1715    2.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0868    3.6526    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    4.1534    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.2515    6.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    2.7604    6.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    2.6207    6.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    3.7101    5.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4356    0.7626    5.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    2.8917    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.8532    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    3.8118    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3002    0.2768    3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.6343   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    1.0540   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    1.2676   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.0733   -4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
 22 23  1  6
  5  6  2  0
 31 75  1  1
 22 21  1  0
 15 14  1  0
 31 15  1  0
 16 17  1  0
 15 16  1  0
 28 30  1  6
 16 20  1  0
 28 29  1  0
 20 21  1  0
 17 18  1  0
 31 22  1  0
 17 19  1  0
  7  5  1  0
 24 25  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
  2 39  1  0
 31 28  1  0
 22 24  1  0
 24 26  1  0
 26 27  1  0
 13 32  1  0
 32 34  1  0
 34  8  1  0
  8  9  1  0
  9 12  1  0
 12 13  1  0
  8  7  1  0
 34 35  1  0
 32 33  1  0
 27 28  1  0
 10 11  1  0
  9 10  1  0
 13 14  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 15 49  1  6
 16 50  1  6
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 65  1  1
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 17 51  1  1
 30 74  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 25 66  1  0
 13 48  1  1
  8 43  1  6
 34 78  1  6
 35 79  1  0
 32 76  1  1
 33 77  1  0
 10 45  1  0
 10 46  1  0
  9 44  1  6
 11 47  1  0
M  END


  Mrv1652306212102203D          

 79 81  0  0  0  0            999 V2000
   -2.3363   -3.1975   -7.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.8079   -6.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -1.0053   -5.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.3823   -5.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.4778   -4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -2.5987   -4.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.4631   -3.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.7815   -2.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7606   -1.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7708   -2.0218   -0.7003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286   -2.0374    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.4306   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.7626   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4022    0.2395    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.9883    2.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8103    0.2684    2.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566   -1.1715    2.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8609   -2.1521    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -1.7974    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.2270    3.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0164    1.5698    4.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5918    2.1869    4.3022 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865    3.6280    3.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    2.2415    5.7015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5773    3.1527    6.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    2.6606    5.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3701    1.7631    4.7069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7815    1.6387    3.2890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1266    2.8697    2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    0.5422    2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    1.2600    3.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7119    0.3350   -1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7980    1.2696   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.2788   -2.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4075   -0.0317   -3.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.2853   -8.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -3.9197   -7.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -3.4698   -6.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -1.4247   -7.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.5244   -4.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.5823   -6.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    1.1297   -5.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.7683   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.7266   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -2.0812   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -2.9246   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.1441    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    1.8563   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.9559    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.1540    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.1179    3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -3.1638    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -2.2014    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.8815    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -1.7957    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -1.2666    3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -2.8352    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    2.1495    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    0.8153    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.2575    4.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.6657    5.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    4.2440    3.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    3.6526    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    4.1534    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.2515    6.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    2.7604    6.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    2.6207    6.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    3.7101    5.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    2.1181    4.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    0.7626    5.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    2.8917    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.8532    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    3.8118    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    0.2416    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.2768    3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.6343   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    1.0540   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    1.2676   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.0733   -4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
 22 23  1  6  0  0  0
  5  6  2  0  0  0  0
 31 75  1  1  0  0  0
 22 21  1  0  0  0  0
 15 14  1  0  0  0  0
 31 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
 28 30  1  6  0  0  0
 16 20  1  0  0  0  0
 28 29  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 31 22  1  0  0  0  0
 17 19  1  0  0  0  0
  7  5  1  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
  2 39  1  0  0  0  0
 31 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 32  1  0  0  0  0
 32 34  1  0  0  0  0
 34  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8  7  1  0  0  0  0
 34 35  1  0  0  0  0
 32 33  1  0  0  0  0
 27 28  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 15 49  1  6  0  0  0
 16 50  1  6  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 24 65  1  1  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 17 51  1  1  0  0  0
 30 74  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 25 66  1  0  0  0  0
 13 48  1  1  0  0  0
  8 43  1  6  0  0  0
 34 78  1  6  0  0  0
 35 79  1  0  0  0  0
 32 76  1  1  0  0  0
 33 77  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  9 44  1  6  0  0  0
 11 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]23[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O9/c1-7-14(4)23(31)34-21-16(12-27)33-24(19(30)18(21)29)35-20-15(13(2)3)8-10-25(5)17(28)9-11-26(6,32)22(20)25/h7,13,15-22,24,27-30,32H,8-12H2,1-6H3/b14-7-/t15-,16+,17-,18+,19+,20+,21+,22-,24-,25+,26-/m0/s1

> <INCHI_KEY>
IZWSEUFJEUGQSO-YXEFZJBRSA-N

> <FORMULA>
C26H44O9

> <MOLECULAR_WEIGHT>
500.629

> <EXACT_MASS>
500.298532997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.36421948563995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.9014099109999998

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.704736733372698

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.265619595519404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9348141494646027

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
127.75930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-2-isopropyl-4a,8-dimethyl-octahydronaphthalen-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
   -2.3363   -3.1975   -7.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.8079   -6.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -1.0053   -5.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.3823   -5.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.4778   -4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -2.5987   -4.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.4631   -3.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.7815   -2.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7606   -1.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7708   -2.0218   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.0374    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.4306   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.7626   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4022    0.2395    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.9883    2.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8103    0.2684    2.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566   -1.1715    2.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8609   -2.1521    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -1.7974    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.2270    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    1.5698    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    2.1869    4.3022 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865    3.6280    3.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    2.2415    5.7015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5773    3.1527    6.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    2.6606    5.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    1.7631    4.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.6387    3.2890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1266    2.8697    2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    0.5422    2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    1.2600    3.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7119    0.3350   -1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7980    1.2696   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.2788   -2.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4075   -0.0317   -3.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.2853   -8.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -3.9197   -7.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -3.4698   -6.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -1.4247   -7.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.5244   -4.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.5823   -6.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    1.1297   -5.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.7683   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.7266   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -2.0812   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -2.9246   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.1441    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    1.8563   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.9559    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.1540    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.1179    3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -3.1638    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -2.2014    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.8815    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -1.7957    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -1.2666    3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -2.8352    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    2.1495    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    0.8153    3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.2575    4.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.6657    5.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    4.2440    3.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    3.6526    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    4.1534    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.2515    6.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    2.7604    6.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    2.6207    6.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    3.7101    5.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    2.1181    4.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    0.7626    5.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    2.8917    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.8532    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    3.8118    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    0.2416    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.2768    3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.6343   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    1.0540   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    1.2676   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.0733   -4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
 22 23  1  6
  5  6  2  0
 31 75  1  1
 22 21  1  0
 15 14  1  0
 31 15  1  0
 16 17  1  0
 15 16  1  0
 28 30  1  6
 16 20  1  0
 28 29  1  0
 20 21  1  0
 17 18  1  0
 31 22  1  0
 17 19  1  0
  7  5  1  0
 24 25  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
  2 39  1  0
 31 28  1  0
 22 24  1  0
 24 26  1  0
 26 27  1  0
 13 32  1  0
 32 34  1  0
 34  8  1  0
  8  9  1  0
  9 12  1  0
 12 13  1  0
  8  7  1  0
 34 35  1  0
 32 33  1  0
 27 28  1  0
 10 11  1  0
  9 10  1  0
 13 14  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 15 49  1  6
 16 50  1  6
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 65  1  1
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 17 51  1  1
 30 74  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 25 66  1  0
 13 48  1  1
  8 43  1  6
 34 78  1  6
 35 79  1  0
 32 76  1  1
 33 77  1  0
 10 45  1  0
 10 46  1  0
  9 44  1  6
 11 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.336  -3.197  -7.062  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.870  -1.808  -6.902  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.780  -1.005  -5.824  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.352   0.382  -5.812  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.165  -1.478  -4.555  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.281  -2.599  -4.089  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.462  -0.463  -3.990  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.823  -0.782  -2.725  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.849  -0.761  -1.571  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.771  -2.022  -0.700  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.829  -2.037   0.255  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.759   0.431  -0.771  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.479   0.763  -0.216  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.402   0.240   1.120  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.446   0.988   2.007  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.810   0.268   2.256  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.757  -1.172   2.885  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.861  -2.152   2.127  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.159  -1.797   2.979  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.673   1.227   3.107  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.016   1.570   4.450  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.592   2.187   4.302  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.787   3.628   3.761  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.092   2.241   5.702  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.577   3.153   6.570  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.563   2.661   5.634  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.370   1.763   4.707  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.782   1.639   3.289  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.127   2.870   2.449  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.492   0.542   2.685  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.270   1.260   3.370  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.712   0.335  -1.091  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.798   1.270  -0.972  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.265   0.279  -2.543  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.408  -0.032  -3.362  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.842  -3.285  -8.035  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.158  -3.920  -7.033  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.597  -3.470  -6.305  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.373  -1.425  -7.789  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.997   0.524  -4.938  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.958   0.582  -6.702  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.552   1.130  -5.781  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.352  -1.768  -2.828  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.864  -0.727  -1.986  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.828  -2.081  -0.157  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.867  -2.925  -1.311  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.888  -1.144   0.642  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.496   1.856  -0.159  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.659   1.956   1.542  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.307   0.154   1.286  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.368  -1.118   3.907  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.950  -3.164   2.539  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.137  -2.201   1.070  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.194  -1.882   2.218  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.660  -1.796   2.006  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.792  -1.267   3.696  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.103  -2.835   3.327  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.847   2.150   2.540  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.671   0.815   3.284  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.678   2.257   4.992  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.966   0.666   5.068  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.107   4.244   3.859  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.087   3.653   2.712  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.569   4.153   4.323  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.045   1.252   6.174  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.433   2.760   6.811  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.993   2.621   6.643  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.656   3.710   5.333  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.408   2.118   4.657  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.436   0.763   5.157  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.202   2.892   2.231  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.627   2.853   1.478  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.885   3.812   2.940  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.942   0.242   1.934  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.300   0.277   3.865  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.111  -0.634  -0.773  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.397   1.054  -1.717  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.077   1.268  -2.875  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.085  -0.073  -4.283  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1   39                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   40   41   42                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   34    9    7   43                                             
CONECT    9    8   12   10   44                                             
CONECT   10   11    9   45   46                                             
CONECT   11   10   47                                                       
CONECT   12    9   13                                                       
CONECT   13   32   12   14   48                                             
CONECT   14   15   13                                                       
CONECT   15   14   31   16   49                                             
CONECT   16   17   15   20   50                                             
CONECT   17   16   18   19   51                                             
CONECT   18   17   52   53   54                                             
CONECT   19   17   55   56   57                                             
CONECT   20   16   21   58   59                                             
CONECT   21   22   20   60   61                                             
CONECT   22   23   21   31   24                                             
CONECT   23   22   62   63   64                                             
CONECT   24   25   22   26   65                                             
CONECT   25   24   66                                                       
CONECT   26   24   27   67   68                                             
CONECT   27   26   28   69   70                                             
CONECT   28   30   29   31   27                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   74                                                       
CONECT   31   75   15   22   28                                             
CONECT   32   13   34   33   76                                             
CONECT   33   32   77                                                       
CONECT   34   32    8   35   78                                             
CONECT   35   34   79                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

RDKit          3D

79 81  0  0  0  0  0  0  0  0999 V2000
   -2.3363   -3.1975   -7.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.8079   -6.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -1.0053   -5.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.3823   -5.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.4778   -4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -2.5987   -4.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.4631   -3.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.7815   -2.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8488   -0.7606   -1.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7708   -2.0218   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.0374    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.4306   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.7626   -0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4022    0.2395    1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.9883    2.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8103    0.2684    2.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566   -1.1715    2.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8609   -2.1521    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -1.7974    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.2270    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    1.5698    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    2.1869    4.3022 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865    3.6280    3.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1266    2.8697    2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1940   -1.8815    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -1.7957    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -1.2666    3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1070    4.2440    3.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5689    4.1534    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.2515    6.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    2.7604    6.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    2.6207    6.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2018    2.8917    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.8532    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0849   -0.0733   -4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₉

Average Mass

500.6290 Da

Monoisotopic Mass

500.29853 Da

IUPAC Name

(2R,3S,4R,5R,6R)-6-{[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(2R,3S,4R,5R,6R)-6-{[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-2-isopropyl-4a,8-dimethyl-octahydronaphthalen-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]23[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C26H44O9/c1-7-14(4)23(31)34-21-16(12-27)33-24(19(30)18(21)29)35-20-15(13(2)3)8-10-25(5)17(28)9-11-26(6,32)22(20)25/h7,13,15-22,24,27-30,32H,8-12H2,1-6H3/b14-7-/t15-,16+,17-,18+,19+,20+,21+,22-,24-,25+,26-/m0/s1

InChI Key

IZWSEUFJEUGQSO-YXEFZJBRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Senecio densiserratus	JEOL database	Chen, J.-J., et. al, Tetrahedron 69, 10598 (2013)

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	1.2	ALOGPS
logP	1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.76 m³·mol⁻¹	ChemAxon
Polarizability	54.36 Å³	ChemAxon
Number of Rings	3	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

Chen, J.-J., et al. (2013). Chen, J.-J., et. al, Tetrahedron 69, 10598 (2013). Tetrahedron.

Showing NP-Card for senedensiscin C (NP0042771)

MOL for NP0042771 (senedensiscin C)

3D MOL for NP0042771 (senedensiscin C)

3D SDF for NP0042771 (senedensiscin C)

3D-SDF for NP0042771 (senedensiscin C)

PDB for NP0042771 (senedensiscin C)

3D PDB for NP0042771 (senedensiscin C)

SMILES for NP0042771 (senedensiscin C)

INCHI for NP0042771 (senedensiscin C)

Structure for NP0042771 (senedensiscin C)

3D Structure for NP0042771 (senedensiscin C)