NP-MRD: Showing NP-Card for (9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one (NP0318911)

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Record Information

Version

2.0

Created at

2022-09-11 19:40:52 UTC

Updated at

2022-09-11 19:40:53 UTC

NP-MRD ID

NP0318911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one

Description

Kaimonolide A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Kaimonolide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221402D          

 52 55  0  0  0  0            999 V2000
    1.5713   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -2.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    0.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    2.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6518    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    3.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991    1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   -2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9904   -4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   -4.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872   -3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -4.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077   -4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -3.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  8 50  1  0  0  0  0
 49 51  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
    7.7863   -2.6420    1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -2.1710    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   -2.7712   -0.5011 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6379   -2.2897   -1.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -2.5515   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0805   -0.9368    0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -0.0940   -0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8371    1.1222   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    1.1455   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -0.2564   -1.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4654   -0.7277   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.8988   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -1.3484   -0.8380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1810   -2.6899   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -3.2755    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -4.0020    1.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -3.1623    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -3.1048    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -3.9994   -0.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3578   -5.2446   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -3.3542   -1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -4.4477   -0.3962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6523   -5.6012    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -3.4237    0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8965   -4.1062    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   -2.2052   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8199   -2.3877   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9279    0.0115   -0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.9614    2.2143   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4893    2.0548   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    3.2778    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2707    5.6973    0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2358    6.8910    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6623    3.0571    1.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0212    3.4506    1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    1.6234    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9298    0.0335   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -1.8094    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4200    7.1898   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    7.6795    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    6.4729    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    4.6644   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    4.8421   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    3.8103    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    1.2227    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    1.4647    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.3871   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -0.9050    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.3946    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.8914   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.7471   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  6
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
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 32 33  1  0
 32 34  1  1
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
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 49 50  1  0
 49 51  1  0
 51 52  1  0
 11  6  1  0
 51 14  1  0
 50  8  1  0
 46 40  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  6
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  5 60  1  0
  5 61  1  0
  6 62  1  1
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  6
 12 68  1  0
 12 69  1  0
 12 70  1  0
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 18 74  1  0
 19 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  6
 24 81  1  0
 25 82  1  1
 26 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  6
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  6
 31 91  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 39103  1  0
 40104  1  1
 41105  1  0
 41106  1  0
 42107  1  6
 43108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 44112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 49116  1  6
 51117  1  1
 52118  1  0
 52119  1  0
 52120  1  0
M  END


  Mrv1652309112221402D          

 52 55  0  0  0  0            999 V2000
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    2.3508   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -2.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7163    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    0.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    2.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6518    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077    3.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991    1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   -2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9904   -4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   -4.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872   -3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -4.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077   -4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -3.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  8 50  1  0  0  0  0
 49 51  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)CC1OC2(CCC1C)CC1OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)CC(O)C(C)(O)CCC\C=C/C3CC(C)COC3(O)CC(O2)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O12/c1-8-29(41)19-31-25(3)13-17-39(51-31)21-32-27(5)33(52-39)22-40(48)28(18-24(2)23-49-40)12-10-9-11-15-37(6,46)34(43)20-30(42)26(4)36(45)38(7,47)16-14-35(44)50-32/h10,12,14,16,24-34,36,41-43,45-48H,8-9,11,13,15,17-23H2,1-7H3/b12-10-,16-14+

> <INCHI_KEY>
BNVZCZJOQPRHLO-OMGSKEOWSA-N

> <FORMULA>
C40H68O12

> <MOLECULAR_WEIGHT>
740.972

> <EXACT_MASS>
740.47107763

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
80.93978708811575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9'Z,21'E)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0^{3,8}]nonacosane]-9',21'-dien-23'-one

> <JCHEM_LOGP>
3.798243357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.175494378410324

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.693909885468816

> <JCHEM_PKA_STRONGEST_BASIC>
-2.717403133195276

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
196.54660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9'Z,21'E)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0^{3,8}]nonacosane]-9',21'-dien-23'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.933  -4.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.388  -4.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.552  -5.418   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.261  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.007  -4.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.172  -5.922   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.627  -5.418   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.791  -6.426   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.500  -7.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.045  -8.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.881  -7.434   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.425  -7.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082  -4.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.537  -4.410   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.828  -2.897   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.664  -1.889   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.209  -2.393   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.955  -0.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.791   0.631   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   2.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.542   2.168   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.838   3.664   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.537   2.648   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.701   1.639   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.828   4.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.664   5.168   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.283   4.664   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.574   6.176   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.447   3.656   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.156   2.143   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.612   2.648   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.321   1.135   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.111   2.457   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.759   0.586   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.030  -0.377   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.194  -1.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.903  -2.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.067  -3.906   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.188  -5.132   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.321  -5.922   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.776  -5.418   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.940  -6.426   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.395  -5.922   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.649  -7.938   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.194  -8.442   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.030  -7.434   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.738  -8.946   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.574  -7.938   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.410  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.955  -7.434   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.701  -5.418   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.156  -4.914   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13   50                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   40   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49    8                                                       
CONECT   51   49   14   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₈O₁₂

Average Mass

740.9720 Da

Monoisotopic Mass

740.47108 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(O)CC1OC2(CCC1C)CC1OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)CC(O)C(C)(O)CCC\C=C/C3CC(C)COC3(O)CC(O2)C1C

InChI Identifier

InChI=1S/C40H68O12/c1-8-29(41)19-31-25(3)13-17-39(51-31)21-32-27(5)33(52-39)22-40(48)28(18-24(2)23-49-40)12-10-9-11-15-37(6,46)34(43)20-30(42)26(4)36(45)38(7,47)16-14-35(44)50-32/h10,12,14,16,24-34,36,41-43,45-48H,8-9,11,13,15,17-23H2,1-7H3/b12-10-,16-14+

InChI Key

BNVZCZJOQPRHLO-OMGSKEOWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Ketal
Oxane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Polyol
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

21248061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one (NP0318911)

MOL for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D MOL for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D SDF for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D-SDF for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

PDB for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D PDB for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

SMILES for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

INCHI for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

Structure for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)

3D Structure for NP0318911 ((9'z,21'e)-3',14',15',17',19',20'-hexahydroxy-6-(2-hydroxybutyl)-5,6',14',18',20',29'-hexamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0³,⁸]nonacosane]-9',21'-dien-23'-one)