NP-MRD: Showing NP-Card for Fomitellic acid C (NP0023633)

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Record Information

Version

1.0

Created at

2021-01-06 08:42:01 UTC

Updated at

2021-07-15 17:42:16 UTC

NP-MRD ID

NP0023633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomitellic acid C

Provided By

NPAtlas

Description

Fomitellic acid C is found in Fomitella and Vanderbylia fraxinea. It was first documented in 1998 (PMID: 9514006). Based on a literature review very few articles have been published on (2S,3R,5S,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-(6-methylhept-5-en-2-yl)-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-6-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108193D          

 85 88  0  0  0  0            999 V2000
   -1.2331   -3.7789   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -2.7069   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -1.4954   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3407   -1.0535   -1.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9083    0.0470   -0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8887    1.2924   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -0.1547    0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4450    0.1657   -0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6156   -0.6220   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.1931    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9451    0.0801   -0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0408   -0.2769    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    0.6281    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    0.2340    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    2.0202    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.8430    1.4217 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8065    1.4757    1.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0417    0.3152    0.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0792   -0.7800    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.5837    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.4844   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -0.5615   -0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8832   -1.0465   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -1.4884    0.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5011   -2.7643    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -1.5387    0.6436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1448   -0.2416    0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3580   -0.4177   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    0.9293    0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9440    1.3682   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654    2.0941    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    3.1192    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    1.9198    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    0.7809    0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1934    1.9642   -0.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8958    1.8937    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    2.8272    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.8327   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -4.7034   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -3.8534   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.7303   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -0.7755   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.9165   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    1.9953   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.0041   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.8437   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -1.1949    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    1.2375   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.6934   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.0696   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.6174   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.2726    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.3738    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.1611   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -0.4380   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -1.2887    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226    0.8505    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -0.8378    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.3360    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    2.4948    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    1.9822   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    2.6079    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    1.6188    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.2758    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    1.6663    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.3485    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.6508    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4028    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -1.1381    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -0.7440   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -2.1624   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -0.8429   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -1.0554    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.3896    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -2.1678    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -2.1096   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.0329    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088    0.3899    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.5011   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.3866   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.7056   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    2.6855    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.8344    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    2.8699   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.7741   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 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
 29 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 21  3  1  0  0  0  0
 34 22  1  0  0  0  0
 18  5  1  0  0  0  0
 36 20  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  6  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  1  0  0  0
  8 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 23 70  1  0  0  0  0
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 23 72  1  0  0  0  0
 24 73  1  1  0  0  0
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 26 76  1  0  0  0  0
 27 77  1  1  0  0  0
 28 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  1  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -1.2331   -3.7789   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -2.7069   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -1.4954   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3407   -1.0535   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.0470   -0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8887    1.2924   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -0.1547    0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4450    0.1657   -0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6156   -0.6220   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.1931    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.0801   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -0.2769    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    0.6281    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    0.2340    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    2.0202    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.8430    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.4757    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.3152    0.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0792   -0.7800    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.5837    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.4844   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -0.5615   -0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8832   -1.0465   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -1.4884    0.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5011   -2.7643    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -1.5387    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -0.2416    0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3580   -0.4177   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    0.9293    0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9440    1.3682   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654    2.0941    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    3.1192    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    1.9198    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    0.7809    0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1934    1.9642   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    1.8937    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    2.8272    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0322   -4.7034   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -3.8534   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3802   -0.7755   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.9165   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    1.9953   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.0041   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.8437   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -1.1949    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    1.2375   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.6934   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.0696   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.6174   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.2726    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.3738    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.1611   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -0.4380   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -1.2887    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226    0.8505    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -0.8378    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.3360    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    2.4948    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    1.9822   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    2.6079    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    1.6188    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.2758    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    1.6663    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.3485    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.6508    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4028    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -1.1381    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -0.7440   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -2.1624   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -0.8429   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -1.0554    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.3896    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -2.1678    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -2.1096   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.0329    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088    0.3899    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.5011   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.3866   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.7056   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    2.6855    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.8344    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    2.8699   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.7741   -1.4552 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
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  1
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 21  3  1  0
 34 22  1  0
 18  5  1  0
 36 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 33 82  1  0
 34 83  1  1
 35 84  1  0
 35 85  1  0
M  END


  Mrv1652307042108193D          

 85 88  0  0  0  0            999 V2000
   -1.2331   -3.7789   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -2.7069   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -1.4954   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3407   -1.0535   -1.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9083    0.0470   -0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8887    1.2924   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -0.1547    0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4450    0.1657   -0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6156   -0.6220   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.1931    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9451    0.0801   -0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0408   -0.2769    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    0.6281    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    0.2340    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    2.0202    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.8430    1.4217 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8065    1.4757    1.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0417    0.3152    0.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0792   -0.7800    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.5837    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.4844   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -0.5615   -0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8832   -1.0465   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -1.4884    0.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5011   -2.7643    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -1.5387    0.6436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1448   -0.2416    0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3580   -0.4177   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    0.9293    0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9440    1.3682   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654    2.0941    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    3.1192    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    1.9198    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    0.7809    0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1934    1.9642   -0.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8958    1.8937    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    2.8272    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.8327   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -4.7034   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -3.8534   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.7303   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -0.7755   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.9165   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    1.9953   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.0041   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.8437   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -1.1949    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    1.2375   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.6934   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.0696   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.6174   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.2726    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.3738    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.1611   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -0.4380   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -1.2887    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226    0.8505    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -0.8378    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.3360    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    2.4948    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    1.9822   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    2.6079    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    1.6188    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.2758    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    1.6663    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.3485    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.6508    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4028    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -1.1381    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -0.7440   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -2.1624   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -0.8429   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -1.0554    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.3896    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -2.1678    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -2.1096   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.0329    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088    0.3899    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.5011   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.3866   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.7056   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    2.6855    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.8344    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    2.8699   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.7741   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 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
 29 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 21  3  1  0  0  0  0
 34 22  1  0  0  0  0
 18  5  1  0  0  0  0
 36 20  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  6  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  1  0  0  0
  8 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  1  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  1  0  0  0
 28 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  1  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]12[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-17(2)10-9-11-18(3)19-12-13-28(4)25-20(32)14-22-30(6,26(25)21(37-8)16-29(19,28)5)23(33)15-24(34)31(22,7)27(35)36/h10,18-19,21-24,33-34H,9,11-16H2,1-8H3,(H,35,36)/t18-,19-,21-,22-,23-,24+,28+,29-,30-,31+/m1/s1

> <INCHI_KEY>
IDJOIVLQLLXEIY-IYYZIJEBSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.655594078818076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.339792122333332

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.287323652009395

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303905673197544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.996948581136804

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
144.69370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -1.2331   -3.7789   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -2.7069   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -1.4954   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3407   -1.0535   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2172   -0.1547    0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4450    0.1657   -0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6156   -0.6220   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.1931    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.0801   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -0.2769    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    0.6281    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    0.2340    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    2.0202    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1448   -0.2416    0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3580   -0.4177   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9440    1.3682   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654    2.0941    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    3.1192    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    1.9198    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    0.7809    0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1934    1.9642   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    1.8937    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    2.8272    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.8327   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -4.7034   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -3.8534   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.7303   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0727   -1.9165   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    1.9953   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.0041   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.8437   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -1.1949    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    1.2375   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.6934   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.0696   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.6174   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.2726    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.3738    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.1611   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -0.4380   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -1.2887    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226    0.8505    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -0.8378    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.3360    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    2.4948    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    1.9822   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    2.6079    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    1.6188    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.2758    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    1.6663    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.3485    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.6508    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4028    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -1.1381    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -0.7440   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -2.1624   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -0.8429   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -1.0554    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.3896    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -2.1678    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -2.1096   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.0329    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088    0.3899    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.5011   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.3866   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.7056   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    2.6855    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.8344    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    2.8699   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.7741   -1.4552 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
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  1
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 21  3  1  0
 34 22  1  0
 18  5  1  0
 36 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 33 82  1  0
 34 83  1  1
 35 84  1  0
 35 85  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.233  -3.779  -1.052  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.925  -2.707  -0.271  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.075  -1.495  -0.921  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.341  -1.054  -1.196  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.908   0.047  -0.415  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.889   1.292  -1.293  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.217  -0.155   0.251  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.445   0.166  -0.550  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.616  -0.622  -1.803  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.622  -0.193   0.373  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.945   0.080  -0.306  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.041  -0.277   0.617  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.912   0.628   1.002  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.020   0.234   1.946  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.793   2.020   0.505  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.215   0.843   1.422  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.807   1.476   1.398  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.042   0.315   0.833  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.079  -0.780   1.820  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.278   0.584   0.306  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.914  -0.484  -0.262  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.389  -0.562  -0.216  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.883  -1.046  -1.557  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.949  -1.488   0.835  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.501  -2.764   0.846  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.450  -1.539   0.644  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.145  -0.242   0.629  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.358  -0.418  -0.067  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.437   0.929   0.053  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.944   1.368  -1.299  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.765   2.094   0.976  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.344   3.119   0.607  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.358   1.920   2.296  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.972   0.781   0.158  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.193   1.964  -0.379  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.896   1.894   0.341  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.352   2.827   0.928  0.00  0.00           O+0
HETATM   38  H   UNK     0      -2.240  -3.833  -1.437  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.032  -4.703  -0.430  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.448  -3.853  -1.858  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.548  -1.730  -1.925  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.380  -0.776  -2.285  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.073  -1.917  -1.149  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.714   1.995  -1.066  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.051   1.004  -2.375  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.046   1.844  -1.275  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.319  -1.195   0.583  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.578   1.238  -0.772  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.741  -0.693  -2.451  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.385  -0.070  -2.422  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.095  -1.617  -1.611  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.604  -1.273   0.631  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.594   0.374   1.312  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.005   1.161  -0.527  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.026  -0.438  -1.285  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.119  -1.289   0.972  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.923   0.851   1.778  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.239  -0.838   1.780  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.632   0.336   2.986  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.816   2.495   0.767  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.857   1.982  -0.608  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.631   2.608   0.939  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.979   1.619   1.317  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.386   0.276   2.336  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.510   1.666   2.443  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.903   2.349   0.762  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.686  -1.651   1.619  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.358  -0.403   2.844  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.985  -1.138   1.961  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.263  -0.744  -2.402  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.861  -2.162  -1.510  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.980  -0.843  -1.714  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.788  -1.055   1.859  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.033  -3.390   0.268  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.854  -2.168   1.464  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.712  -2.110  -0.295  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.479  -0.033   1.689  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.909   0.390   0.121  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.148   1.501  -2.058  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.439   2.387  -1.270  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.779   0.706  -1.633  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.035   2.686   2.859  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.775   0.834   1.285  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.764   2.870  -0.181  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.011   1.774  -1.455  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   21   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6    7   18                                             
CONECT    6    5   44   45   46                                             
CONECT    7    5    8   16   47                                             
CONECT    8    7    9   10   48                                             
CONECT    9    8   49   50   51                                             
CONECT   10    8   11   52   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   11   13   56                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   57   58   59                                             
CONECT   15   13   60   61   62                                             
CONECT   16    7   17   63   64                                             
CONECT   17   16   18   65   66                                             
CONECT   18   17   19   20    5                                             
CONECT   19   18   67   68   69                                             
CONECT   20   18   21   36                                                  
CONECT   21   20   22    3                                                  
CONECT   22   21   23   24   34                                             
CONECT   23   22   70   71   72                                             
CONECT   24   22   25   26   73                                             
CONECT   25   24   74                                                       
CONECT   26   24   27   75   76                                             
CONECT   27   26   28   29   77                                             
CONECT   28   27   78                                                       
CONECT   29   27   30   31   34                                             
CONECT   30   29   79   80   81                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   82                                                       
CONECT   34   29   35   22   83                                             
CONECT   35   34   36   84   85                                             
CONECT   36   35   37   20                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
   -1.2331   -3.7789   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -2.7069   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -1.4954   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3407   -1.0535   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.0470   -0.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8887    1.2924   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -0.1547    0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4450    0.1657   -0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6156   -0.6220   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.1931    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.0801   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -0.2769    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    0.6281    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    0.2340    1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    2.0202    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.8430    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.4757    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.3152    0.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0792   -0.7800    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.5837    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.4844   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -0.5615   -0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8832   -1.0465   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -1.4884    0.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5011   -2.7643    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -1.5387    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -0.2416    0.6286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3580   -0.4177   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    0.9293    0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9440    1.3682   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654    2.0941    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    3.1192    0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    1.9198    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    0.7809    0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1934    1.9642   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    1.8937    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    2.8272    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.8327   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -4.7034   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -3.8534   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.7303   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -0.7755   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.9165   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    1.9953   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.0041   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.8437   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -1.1949    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    1.2375   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.6934   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.0696   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.6174   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.2726    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.3738    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    1.1611   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -0.4380   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -1.2887    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226    0.8505    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -0.8378    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.3360    2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    2.4948    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    1.9822   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    2.6079    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    1.6188    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.2758    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    1.6663    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.3485    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.6508    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4028    2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -1.1381    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -0.7440   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -2.1624   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -0.8429   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -1.0554    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -3.3896    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -2.1678    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -2.1096   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.0329    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088    0.3899    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.5011   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.3866   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.7056   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    2.6855    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    0.8344    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    2.8699   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.7741   -1.4552 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
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  1
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 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 21  3  1  0
 34 22  1  0
 18  5  1  0
 36 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  6
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 33 82  1  0
 34 83  1  1
 35 84  1  0
 35 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,5S,7R,11R,14R,15R,17R)-3,5-Dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-(6-methylhept-5-en-2-yl)-9-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-6-carboxylate	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Mass

516.7190 Da

Monoisotopic Mass

516.34509 Da

IUPAC Name

(2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

Traditional Name

(2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@]2(C)[C@H](CC[C@@]2(C)C2=C1[C@@]1(C)[C@H](O)C[C@H](O)C(C)([C@@H]1CC2=O)C(O)=O)C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C31H48O6/c1-17(2)10-9-11-18(3)19-12-13-28(4)25-20(32)14-22-30(6,26(25)21(37-8)16-29(19,28)5)23(33)15-24(34)31(22,7)27(35)36/h10,18-19,21-24,33-34H,9,11-16H2,1-8H3,(H,35,36)/t18?,19-,21-,22-,23-,24+,28+,29-,30-,31?/m1/s1

InChI Key

IDJOIVLQLLXEIY-IYYZIJEBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitella	NPAtlas	9514006
Perenniporia fraxinea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.52	ALOGPS
logP	4.34	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.69 m³·mol⁻¹	ChemAxon
Polarizability	59.66 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA015970

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8499722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10324259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka N, Kitamura A, Mizushina Y, Sugawara F, Sakaguchi K: Fomitellic acids, triterpenoid inhibitors of eukaryotic DNA polymerases from a basidiomycete, Fomitella fraxinea. J Nat Prod. 1998 Feb;61(2):193-7. doi: 10.1021/np970127a. [PubMed:9514006 ]

Showing NP-Card for Fomitellic acid C (NP0023633)

MOL for NP0023633 (Fomitellic acid C)

3D MOL for NP0023633 (Fomitellic acid C)

3D SDF for NP0023633 (Fomitellic acid C)

3D-SDF for NP0023633 (Fomitellic acid C)

PDB for NP0023633 (Fomitellic acid C)

3D PDB for NP0023633 (Fomitellic acid C)

SMILES for NP0023633 (Fomitellic acid C)

INCHI for NP0023633 (Fomitellic acid C)

Structure for NP0023633 (Fomitellic acid C)

3D Structure for NP0023633 (Fomitellic acid C)