NP-MRD: Showing NP-Card for fomitopsin B methyl ester (NP0031283)

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Record Information

Version

2.0

Created at

2021-06-19 22:24:35 UTC

Updated at

2021-06-29 23:59:46 UTC

NP-MRD ID

NP0031283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fomitopsin B methyl ester

Provided By

JEOL Database JEOL Logo

Description

fomitopsin B methyl ester is found in Fomitopsis spraguei. fomitopsin B methyl ester was first documented in 2005 (Quang, D. N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100243D          

 92 97  0  0  0  0            999 V2000
    7.6134    1.4163    6.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    0.7735    5.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -0.2655    4.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -0.6477    5.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014   -0.8671    3.5296 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0680   -1.8829    3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872   -3.0847    3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.2777    2.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -2.1420    2.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8377   -2.4368    1.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7249   -3.3924    0.6572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2963   -2.8629    0.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3470   -4.0796    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -1.7722   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.8648    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.8031    1.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1802   -1.8335    2.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2254   -2.3843    2.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4258   -1.4735    2.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4034   -1.3909    4.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.0171    2.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.1881   -0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3372    1.3962   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.7528   -0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4239    1.2890   -1.8725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3586    0.7306   -2.8574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8063    0.5285   -4.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2889    0.1871   -4.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -0.4408   -5.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5463   -0.5269   -4.8757 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1106    0.7738   -4.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    0.9674   -5.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.9905   -5.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.2390   -6.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -0.3131   -7.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.1129   -6.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -2.5051   -6.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.3932   -3.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.8088   -2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -1.8284   -1.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4316   -2.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6515   -1.6853   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.8412    6.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    2.2308    6.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    0.7127    7.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -0.0856    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -1.3551    3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -3.0852    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.5122    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -2.8912    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -4.3286    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -3.6707   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -4.8672    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -4.5236   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -3.8089    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.2001    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.9265    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.4229    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -2.6780    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -3.3001    3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -0.8586    4.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.3899    4.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.8545    4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.0463    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    0.5622    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.5094    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.1199   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    1.8040    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    2.2296   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    1.5440    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -0.0257   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    2.3847   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.9755   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    1.5115   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.5175   -4.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.0360   -5.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -0.7260   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    1.0042   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.1176   -6.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -1.4476   -5.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.4662   -8.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -1.2763   -8.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.1705   -7.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -3.2204   -5.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -2.7965   -7.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.6067   -6.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.0678   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -1.6940   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -2.8402   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -2.4591   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.4387   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -2.1672   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0  0  0  0
 34 36  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19 20  1  1  0  0  0
 22 23  1  6  0  0  0
 30 31  1  1  0  0  0
  8  6  1  0  0  0  0
 12 14  1  0  0  0  0
  6  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  3  1  0  0  0  0
 17 16  1  0  0  0  0
  3  2  1  0  0  0  0
 16 15  1  0  0  0  0
 19 21  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  1  1  0  0  0
 31 32  1  0  0  0  0
  6  7  2  0  0  0  0
 32 34  1  0  0  0  0
  3  4  2  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  1  0  0  0  0
 41 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 38  1  0  0  0  0
 38 30  1  0  0  0  0
 41 22  1  0  0  0  0
 26 27  1  0  0  0  0
  9 19  1  0  0  0  0
 30 29  1  0  0  0  0
 27 29  1  0  0  0  0
 19 18  1  0  0  0  0
 41 42  1  1  0  0  0
 12 11  1  0  0  0  0
 27 28  1  0  0  0  0
 12 18  1  0  0  0  0
 30 36  1  0  0  0  0
 24 25  1  0  0  0  0
 34 35  1  0  0  0  0
 25 26  1  0  0  0  0
 32 33  2  0  0  0  0
 26 41  1  0  0  0  0
 36 37  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 48  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 18 60  1  1  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
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 20 61  1  0  0  0  0
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 23 68  1  0  0  0  0
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  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 39 87  1  6  0  0  0
 27 75  1  6  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 42 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    7.6134    1.4163    6.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    0.7735    5.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -0.2655    4.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -0.6477    5.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014   -0.8671    3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -1.8829    3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872   -3.0847    3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.2777    2.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -2.1420    2.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8377   -2.4368    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -3.3924    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -2.8629    0.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3470   -4.0796    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -1.7722   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.8648    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.8031    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -1.8335    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -2.3843    2.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4258   -1.4735    2.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4034   -1.3909    4.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.0171    2.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.1881   -0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3372    1.3962   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.7528   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    1.2890   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7306   -2.8574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8063    0.5285   -4.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2889    0.1871   -4.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -0.4408   -5.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.5269   -4.8757 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1106    0.7738   -4.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    0.9674   -5.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.9905   -5.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.2390   -6.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -0.3131   -7.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.1129   -6.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -2.5051   -6.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.3932   -3.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.8088   -2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -1.8284   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4316   -2.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6515   -1.6853   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.8412    6.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    2.2308    6.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    0.7127    7.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -0.0856    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -1.3551    3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -3.0852    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.5122    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -2.8912    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -4.3286    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -3.6707   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -4.8672    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -4.5236   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -3.8089    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.2001    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100243D          

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M  END
> <DATABASE_ID>
NP0031283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]4(OC(=O)C(=C4C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C3([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O7/c1-19-18-35(21(3)20(2)30(38)42-35)41-27-16-24-23(33(7)15-12-22(19)34(27,33)8)10-11-25-31(4,5)26(13-14-32(24,25)6)40-29(37)17-28(36)39-9/h19,22,25-27H,10-18H2,1-9H3/t19-,22-,25-,26-,27-,32-,33+,34+,35+/m1/s1

> <INCHI_KEY>
IWDQHBQBZVCITN-VKOMYXRNSA-N

> <FORMULA>
C35H50O7

> <MOLECULAR_WEIGHT>
582.778

> <EXACT_MASS>
582.35565395

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.92346801866995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl (1'S,2S,5'S,7'R,10'S,13'R,17'R,18'R,21'R)-1',3,4,6',6',10',17',21'-octamethyl-5-oxo-5H-14'-oxaspiro[furan-2,15'-pentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan]-2'(11')-en-7'-yl propanedioate

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
6.8004746926666675

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.359415377265172

> <JCHEM_PKA_STRONGEST_BASIC>
-4.390465516165772

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
158.415

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl (1'S,2S,5'S,7'R,10'S,13'R,17'R,18'R,21'R)-1',3,4,6',6',10',17',21'-octamethyl-5-oxo-14'-oxaspiro[furan-2,15'-pentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan]-2'(11')-en-7'-yl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    7.6134    1.4163    6.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    0.7735    5.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -0.2655    4.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -0.6477    5.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014   -0.8671    3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -1.8829    3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872   -3.0847    3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.2777    2.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -2.1420    2.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8377   -2.4368    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -3.3924    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -2.8629    0.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3470   -4.0796    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -1.7722   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -0.8648    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.8031    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -1.8335    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -2.3843    2.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4258   -1.4735    2.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4034   -1.3909    4.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.0171    2.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.1881   -0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3372    1.3962   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.7528   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    1.2890   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7306   -2.8574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8063    0.5285   -4.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2889    0.1871   -4.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -0.4408   -5.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.5269   -4.8757 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1106    0.7738   -4.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    0.9674   -5.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030    1.9905   -5.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.2390   -6.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -0.3131   -7.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.1129   -6.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -2.5051   -6.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.3932   -3.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.8088   -2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2990   -1.8284   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4316   -2.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6515   -1.6853   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.8412    6.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    2.2308    6.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    0.7127    7.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -0.0856    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -1.3551    3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -3.0852    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.5122    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -2.8912    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -4.3286    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -3.6707   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -4.8672    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -4.5236   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -3.8089    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.2001    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.9265    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.4229    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -2.6780    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -3.3001    3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -0.8586    4.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.3899    4.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.8545    4.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.0463    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    0.5622    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.5094    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.1199   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    1.8040    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    2.2296   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    1.5440    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -0.0257   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    2.3847   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.9755   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    1.5115   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.5175   -4.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.0360   -5.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -0.7260   -4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    1.0042   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.1176   -6.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -1.4476   -5.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.4662   -8.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -1.2763   -8.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.1705   -7.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -3.2204   -5.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -2.7965   -7.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.6067   -6.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.0678   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -1.6940   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -2.8402   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -2.4591   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.4387   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -2.1672   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  1  0
 34 36  2  0
  9  8  1  0
 10  9  1  0
 19 20  1  1
 22 23  1  6
 30 31  1  1
  8  6  1  0
 12 14  1  0
  6  5  1  0
 18 17  1  0
  5  3  1  0
 17 16  1  0
  3  2  1  0
 16 15  1  0
 19 21  1  0
 14 15  2  0
 12 13  1  1
 31 32  1  0
  6  7  2  0
 32 34  1  0
  3  4  2  0
 10 11  1  0
  2  1  1  0
 14 40  1  0
 15 22  1  0
 41 39  1  0
 39 40  1  0
 39 38  1  0
 38 30  1  0
 41 22  1  0
 26 27  1  0
  9 19  1  0
 30 29  1  0
 27 29  1  0
 19 18  1  0
 41 42  1  1
 12 11  1  0
 27 28  1  0
 12 18  1  0
 30 36  1  0
 24 25  1  0
 34 35  1  0
 25 26  1  0
 32 33  2  0
 26 41  1  0
 36 37  1  0
 10 49  1  0
 10 50  1  0
  9 48  1  1
 11 51  1  0
 11 52  1  0
 18 60  1  1
 17 58  1  0
 17 59  1  0
 16 56  1  0
 16 57  1  0
 40 88  1  0
 40 89  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  6
 20 61  1  0
 20 62  1  0
 20 63  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
  5 46  1  0
  5 47  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 39 87  1  6
 27 75  1  6
 29 79  1  0
 29 80  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  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       7.613   1.416   6.335  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.739   0.774   5.065  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.873  -0.266   4.879  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.057  -0.648   5.705  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.101  -0.867   3.530  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.068  -1.883   3.165  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.287  -3.085   3.088  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.879  -1.278   2.894  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.777  -2.142   2.545  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.838  -2.437   1.048  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.725  -3.392   0.657  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.296  -2.863   0.954  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.347  -4.080   0.748  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.794  -1.772  -0.012  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.141  -0.865   0.375  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.712  -0.803   1.771  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.180  -1.833   2.767  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.225  -2.384   2.454  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.426  -1.474   2.951  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.403  -1.391   4.502  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.381  -0.017   2.444  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.637   0.188  -0.613  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.337   1.396  -0.441  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.063   0.753  -0.469  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.424   1.289  -1.873  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.359   0.731  -2.857  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.806   0.529  -4.326  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.289   0.187  -4.531  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.956  -0.441  -5.181  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.546  -0.527  -4.876  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.111   0.774  -4.740  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.059   0.967  -5.688  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.703   1.990  -5.836  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.188  -0.239  -6.510  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.170  -0.313  -7.614  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.300  -1.113  -6.030  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.042  -2.505  -6.498  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.799  -1.393  -3.773  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.710  -0.809  -2.474  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.299  -1.828  -1.460  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.720  -0.432  -2.063  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.652  -1.685  -2.130  0.00  0.00           C+0
HETATM   43  H   UNK     0       6.612   1.841   6.452  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.342   2.231   6.375  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.835   0.713   7.143  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.103  -0.086   2.762  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.082  -1.355   3.525  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.868  -3.085   3.102  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.798  -1.512   0.463  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.804  -2.891   0.799  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.880  -4.329   1.213  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.840  -3.671  -0.397  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.549  -4.867   1.484  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.478  -4.524  -0.246  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.711  -3.809   0.838  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.548   0.200   2.178  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.801  -0.927   1.722  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.240  -1.423   3.779  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.882  -2.678   2.781  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.315  -3.300   3.061  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.522  -0.859   4.872  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.407  -2.390   4.952  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.278  -0.855   4.888  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.409   0.046   1.356  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.235   0.562   2.814  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.494   0.509   2.803  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.385   1.120  -0.593  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.268   1.804   0.576  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.119   2.230  -1.114  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.140   1.544   0.286  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.779  -0.026  -0.180  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.409   2.385  -1.887  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.445   0.976  -2.102  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.590   1.512  -2.936  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.686   1.518  -4.795  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.507   0.036  -5.595  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.575  -0.726  -4.003  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.936   1.004  -4.198  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.089  -0.118  -6.224  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.389  -1.448  -5.128  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.970   0.466  -8.357  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.142  -1.276  -8.131  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.186  -0.171  -7.232  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.197  -3.220  -5.684  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.703  -2.797  -7.318  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.013  -2.607  -6.855  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.366   0.068  -2.463  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.387  -1.694  -1.472  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.118  -2.840  -1.846  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.383  -2.459  -1.407  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.700  -1.439  -1.938  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.615  -2.167  -3.110  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   46   47                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9    8   10   19   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   14   13   11   18                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   15   40                                                  
CONECT   15   16   14   22                                                  
CONECT   16   17   15   56   57                                             
CONECT   17   18   16   58   59                                             
CONECT   18   17   19   12   60                                             
CONECT   19   20   21    9   18                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   24   23   15   41                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   25   70   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   27   25   41   74                                             
CONECT   27   26   29   28   75                                             
CONECT   28   27   76   77   78                                             
CONECT   29   30   27   79   80                                             
CONECT   30   31   38   29   36                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   36   32   35                                                  
CONECT   35   34   81   82   83                                             
CONECT   36   34   30   37                                                  
CONECT   37   36   84   85   86                                             
CONECT   38   39   30                                                       
CONECT   39   41   40   38   87                                             
CONECT   40   14   39   88   89                                             
CONECT   41   39   22   42   26                                             
CONECT   42   41   90   91   92                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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  5 47  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 39 87  1  6
 27 75  1  6
 29 79  1  0
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 42 90  1  0
 42 91  1  0
 42 92  1  0
 28 76  1  0
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 35 81  1  0
 35 82  1  0
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₇

Average Mass

582.7780 Da

Monoisotopic Mass

582.35565 Da

IUPAC Name

1-methyl (1'S,2S,5'S,7'R,10'S,13'R,17'R,18'R,21'R)-1',3,4,6',6',10',17',21'-octamethyl-5-oxo-5H-14'-oxaspiro[furan-2,15'-pentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan]-2'(11')-en-7'-yl propanedioate

Traditional Name

1-methyl (1'S,2S,5'S,7'R,10'S,13'R,17'R,18'R,21'R)-1',3,4,6',6',10',17',21'-octamethyl-5-oxo-14'-oxaspiro[furan-2,15'-pentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{18,21}]henicosan]-2'(11')-en-7'-yl propanedioate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]4(OC(=O)C(=C4C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C3([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H50O7/c1-19-18-35(21(3)20(2)30(38)42-35)41-27-16-24-23(33(7)15-12-22(19)34(27,33)8)10-11-25-31(4,5)26(13-14-32(24,25)6)40-29(37)17-28(36)39-9/h19,22,25-27H,10-18H2,1-9H3/t19-,22-,25-,26-,27-,32-,33+,34+,35+/m1/s1

InChI Key

IWDQHBQBZVCITN-VKOMYXRNSA-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
Fomitopsis spraguei	JEOL database	Quang, D. N., et al, Phytochemistry 66, 1656 (2005)

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	6.18	ALOGPS
logP	6.8	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.42 m³·mol⁻¹	ChemAxon
Polarizability	65.92 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Quang, D. N., et al. (2005). Quang, D. N., et al, Phytochemistry 66, 1656 (2005) . Phytochem..

Showing NP-Card for fomitopsin B methyl ester (NP0031283)

MOL for NP0031283 (fomitopsin B methyl ester)

3D MOL for NP0031283 (fomitopsin B methyl ester)

3D SDF for NP0031283 (fomitopsin B methyl ester)

3D-SDF for NP0031283 (fomitopsin B methyl ester)

PDB for NP0031283 (fomitopsin B methyl ester)

3D PDB for NP0031283 (fomitopsin B methyl ester)

SMILES for NP0031283 (fomitopsin B methyl ester)

INCHI for NP0031283 (fomitopsin B methyl ester)

Structure for NP0031283 (fomitopsin B methyl ester)

3D Structure for NP0031283 (fomitopsin B methyl ester)