NP-MRD: Showing NP-Card for Fomitoside H (NP0005671)

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Record Information

Version

2.0

Created at

2020-12-09 02:51:35 UTC

Updated at

2021-07-15 16:52:40 UTC

NP-MRD ID

NP0005671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomitoside H

Provided By

NPAtlas

Description

Fomitoside H is found in Fomitopsis pinicola. Based on a literature review very few articles have been published on 1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

119123  0  0  0  0            999 V2000
   11.7339    2.4036    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    1.5650    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4002    0.3950    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    0.0873    0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793   -0.5039   -0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1409   -0.1071   -0.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3961   -1.1047   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296    1.1451   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -0.1347    0.8785 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0400    0.2634    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    1.4552    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.6632    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.4099    0.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9021   -0.9141    1.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4739   -1.2902    1.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9071   -0.3677    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0013    1.0739    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -0.7270    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.5713   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.1515   -2.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1633    0.1728   -1.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6574   -0.7070   -0.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1247   -0.8115   -0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6394   -2.1885   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    0.1536   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.8266   -1.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7752   -2.0791   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.2762   -1.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6439    0.0005   -1.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6342   -0.9075   -0.3773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8431   -0.6884    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0209   -1.5185    1.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0739   -2.9738    1.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1525   -3.5749    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3812   -3.2145    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2387   -4.1374   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -2.0530    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    0.6835    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    1.0929    1.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    1.6321   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459    2.9395    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5823    3.1176   -0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4256    2.1497    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    4.5235    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8830    4.9815   -0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038    5.4240    0.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8151    5.1796   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    3.9053   -0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9789    3.8511   -0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.7310    0.1357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0219    0.6569    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.7326    1.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2451   -1.2689    1.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7751    2.0153    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504    2.5195    2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8015    3.4182    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057   -0.5137   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -1.5370    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -0.5659   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270   -1.6190   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439   -1.8139   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6838    1.3036   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -1.1822    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970    0.4949    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    0.7015    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -0.1555    2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -1.8087    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -1.1888    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -2.3237    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.1898    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.4949    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.7426    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.9802   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.7567   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.1167   -2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    1.2533   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -1.7401   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -2.1712   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -2.7959   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -2.6954   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    1.1687   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -0.2771   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    0.2078   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -2.9725   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -1.9741   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.3116   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.2809   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    0.1379   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.4665   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    0.9939   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -1.9532   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.0786   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -1.2124    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -1.1807    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -3.2413    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -3.5081    2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -4.5856    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6778   -5.0626   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4844   -3.6295   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1492   -4.3688    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1982   -2.1647    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7643   -1.0625    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971   -2.0246    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    3.1222    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5771    3.0504   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430    1.9559   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    4.4623    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7947    4.7846   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470    6.4695    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425    5.3722    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    3.5175   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    4.4500   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.6714    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    1.1466    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.2865    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -1.9274    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -2.7419    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -0.5847    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -2.2029    1.6771 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  2  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
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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  1  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 23 13  1  0  0  0  0
 50 26  1  0  0  0  0
 22 16  1  0  0  0  0
 48 41  1  0  0  0  0
 53 18  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 13 65  1  6  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 77  1  6  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  0  0  0  0
 29 90  1  0  0  0  0
 30 91  1  6  0  0  0
 31 92  1  6  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 34 97  1  0  0  0  0
 36 98  1  0  0  0  0
 36 99  1  0  0  0  0
 36100  1  0  0  0  0
 37101  1  0  0  0  0
 37102  1  0  0  0  0
 37103  1  0  0  0  0
 41104  1  1  0  0  0
 42105  1  6  0  0  0
 43106  1  0  0  0  0
 44107  1  1  0  0  0
 45108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
 48111  1  6  0  0  0
 49112  1  0  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 51115  1  0  0  0  0
 52116  1  0  0  0  0
 52117  1  0  0  0  0
 53118  1  0  0  0  0
 53119  1  0  0  0  0
M  END

     RDKit          3D

119123  0  0  0  0  0  0  0  0999 V2000
   11.7339    2.4036    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    1.5650    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4002    0.3950    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    0.0873    0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793   -0.5039   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409   -0.1071   -0.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3961   -1.1047   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296    1.1451   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -0.1347    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    0.2634    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    1.4552    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.6632    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.4099    0.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9021   -0.9141    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.2902    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.3677    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0013    1.0739    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118043D          

119123  0  0  0  0            999 V2000
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    8.5815   -1.1822    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970    0.4949    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    0.7015    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -0.1555    2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -1.8087    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -1.1888    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -2.3237    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.1898    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.4949    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.7426    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.9802   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.7567   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.1167   -2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2710   -1.7401   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -2.1712   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005671

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(47)53-35-34(46)29(43)23-51-37(35)48)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46,48-49H,10,12-23H2,1-9H3/t25-,26-,29-,30+,31-,34+,35-,37-,39+,40-,41-,42+/m1/s1

> <INCHI_KEY>
DDHFHYJHYCAEKM-BVIRKNPXSA-N

> <FORMULA>
C42H66O11

> <MOLECULAR_WEIGHT>
746.979

> <EXACT_MASS>
746.460512945

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.30091837124556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-3-methylpentanedioate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.0667887263333355

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.893350551270238

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.315240387012413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008554678923039

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
198.11930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-3-methylpentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119123  0  0  0  0  0  0  0  0999 V2000
   11.7339    2.4036    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    1.5650    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4002    0.3950    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    0.0873    0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793   -0.5039   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409   -0.1071   -0.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3961   -1.1047   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296    1.1451   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -0.1347    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    0.2634    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    1.4552    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.6632    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.4099    0.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9021   -0.9141    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.2902    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.3677    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0013    1.0739    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -0.7270    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.5713   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.1515   -2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.1728   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -0.7070   -0.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1247   -0.8115   -0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6394   -2.1885   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    0.1536   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.8266   -1.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7752   -2.0791   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.2762   -1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    0.0005   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -0.9075   -0.3773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8431   -0.6884    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0209   -1.5185    1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739   -2.9738    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -3.5749    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3812   -3.2145    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2387   -4.1374   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -2.0530    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    0.6835    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    1.0929    1.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    1.6321   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459    2.9395    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5823    3.1176   -0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4256    2.1497    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    4.5235    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8830    4.9815   -0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038    5.4240    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8151    5.1796   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    3.9053   -0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9789    3.8511   -0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.7310    0.1357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0219    0.6569    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.7326    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.2689    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    2.0153    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.734   2.404   1.772  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.923   1.565   0.987  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.400   0.395   0.436  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.601   0.087   0.652  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.579  -0.504  -0.387  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.141  -0.107  -0.482  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.396  -1.105  -1.372  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.030   1.145  -1.056  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.460  -0.135   0.879  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.040   0.263   0.799  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.725   1.455   0.816  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.057  -0.663   0.706  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.677  -0.410   0.628  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.902  -0.914   1.803  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.474  -1.290   1.500  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.907  -0.368   0.437  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   1.074   0.844  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.487  -0.727   0.184  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.046  -0.571  -0.992  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.713  -0.152  -2.176  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.163   0.173  -1.948  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.657  -0.707  -0.835  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.125  -0.812  -0.704  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.639  -2.188  -1.138  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.747   0.154  -1.724  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.494  -0.827  -1.190  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.775  -2.079  -1.949  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.184   0.276  -1.957  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.644   0.001  -1.590  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.634  -0.908  -0.377  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.843  -0.688   0.403  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.021  -1.519   1.662  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.074  -2.974   1.435  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.152  -3.575   0.677  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.381  -3.215   0.434  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.239  -4.137  -0.444  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.076  -2.053   0.965  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.262   0.684   0.724  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.181   1.093   1.938  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.754   1.632  -0.151  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.146   2.939   0.195  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.582   3.118  -0.254  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.426   2.150   0.250  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.004   4.524   0.114  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.883   4.981  -0.841  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.804   5.424   0.292  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.815   5.180  -0.635  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.304   3.905  -0.616  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.979   3.851  -0.193  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.280  -0.731   0.136  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.022   0.657   0.678  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.657  -1.733   1.018  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.245  -1.269   1.364  0.00  0.00           C+0
HETATM   54  H   UNK     0      12.775   2.015   1.874  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.250   2.519   2.761  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.802   3.418   1.327  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.006  -0.514  -1.419  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.616  -1.537   0.057  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.957  -0.566  -2.235  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.627  -1.619  -0.771  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.144  -1.814  -1.775  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.684   1.304  -1.765  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.582  -1.182   1.245  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.997   0.495   1.605  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.603   0.702   0.657  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.858  -0.156   2.627  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.352  -1.809   2.281  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.851  -1.189   2.419  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.408  -2.324   1.115  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.563   1.190   1.820  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.002   1.495   1.078  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.499   1.743   0.149  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.698  -0.980  -2.957  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.211   0.757  -2.639  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.725  -0.117  -2.872  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.340   1.253  -1.806  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.271  -1.740  -1.105  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.213  -2.171  -2.061  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.729  -2.796  -1.328  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.154  -2.695  -0.294  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.360   1.169  -1.635  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.741  -0.277  -2.744  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.826   0.208  -1.445  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.004  -2.973  -1.385  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.619  -1.974  -2.695  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.889  -2.312  -2.588  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.855   1.281  -1.726  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.052   0.138  -3.070  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.160  -0.467  -2.457  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.068   0.994  -1.419  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.678  -1.953  -0.829  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.679  -1.079  -0.273  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.279  -1.212   2.446  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.974  -1.181   2.106  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.108  -3.241   0.889  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.938  -3.508   2.429  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.909  -4.586   0.168  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.678  -5.063  -0.674  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.484  -3.630  -1.376  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.149  -4.369   0.154  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.198  -2.165   0.730  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.764  -1.063   0.617  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.097  -2.025   2.093  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.014   3.122   1.289  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.577   3.050  -1.358  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.143   1.956  -0.431  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.527   4.462   1.082  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.795   4.785  -0.553  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.147   6.470   0.128  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.442   5.372   1.345  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.311   3.518  -1.669  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.427   4.450  -0.745  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.849   0.671   1.765  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.161   1.147   0.175  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.897   1.287   0.419  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.112  -1.927   1.989  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.531  -2.742   0.554  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.294  -0.585   2.212  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.301  -2.203   1.677  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   57   58                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   59   60   61                                             
CONECT    8    6   62                                                       
CONECT    9    6   10   63   64                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23   65                                             
CONECT   14   13   15   66   67                                             
CONECT   15   14   16   68   69                                             
CONECT   16   15   17   18   22                                             
CONECT   17   16   70   71   72                                             
CONECT   18   16   19   53                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   73   74                                             
CONECT   21   20   22   75   76                                             
CONECT   22   21   23   16   77                                             
CONECT   23   22   24   25   13                                             
CONECT   24   23   78   79   80                                             
CONECT   25   23   81   82   83                                             
CONECT   26   19   27   28   50                                             
CONECT   27   26   84   85   86                                             
CONECT   28   26   29   87   88                                             
CONECT   29   28   30   89   90                                             
CONECT   30   29   31   50   91                                             
CONECT   31   30   32   38   92                                             
CONECT   32   31   33   93   94                                             
CONECT   33   32   34   95   96                                             
CONECT   34   33   35   97                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   98   99  100                                             
CONECT   37   35  101  102  103                                             
CONECT   38   31   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   48  104                                             
CONECT   42   41   43   44  105                                             
CONECT   43   42  106                                                       
CONECT   44   42   45   46  107                                             
CONECT   45   44  108                                                       
CONECT   46   44   47  109  110                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   41  111                                             
CONECT   49   48  112                                                       
CONECT   50   30   51   52   26                                             
CONECT   51   50  113  114  115                                             
CONECT   52   50   53  116  117                                             
CONECT   53   52   18  118  119                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  246    0
END

RDKit          3D

119123  0  0  0  0  0  0  0  0999 V2000
   11.7339    2.4036    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    1.5650    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6006    0.0873    0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793   -0.5039   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409   -0.1071   -0.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3961   -1.1047   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296    1.1451   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -0.1347    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    0.2634    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0567   -0.6632    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.4099    0.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9021   -0.9141    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.2902    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-Methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl 3-hydroxy-3-methylpentanedioic acid	Generator

Chemical Formula

C₄₂H₆₆O₁₁

Average Mass

746.9790 Da

Monoisotopic Mass

746.46051 Da

IUPAC Name

1-methyl (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-oxo-1-{[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3S)-3-hydroxy-3-methylpentanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](CCC=C(C)C)C(=O)O[C@H]2[C@H](O)OC[C@@H](O)[C@@H]2O)C1(C)C

InChI Identifier

InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(47)53-35-34(46)29(43)23-51-37(35)48)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46,48-49H,10,12-23H2,1-9H3/t25-,26-,29-,30+,31-,34+,35-,37-,39?,40-,41-,42+/m1/s1

InChI Key

DDHFHYJHYCAEKM-BVIRKNPXSA-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
Fomitopsis pinicola	NPAtlas	15679320

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	5.4	ALOGPS
logP	5.07	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	198.12 m³·mol⁻¹	ChemAxon
Polarizability	85.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012144

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fomitoside H (NP0005671)

MOL for NP0005671 (Fomitoside H)

3D MOL for NP0005671 (Fomitoside H)

3D SDF for NP0005671 (Fomitoside H)

3D-SDF for NP0005671 (Fomitoside H)

PDB for NP0005671 (Fomitoside H)

3D PDB for NP0005671 (Fomitoside H)

SMILES for NP0005671 (Fomitoside H)

INCHI for NP0005671 (Fomitoside H)

Structure for NP0005671 (Fomitoside H)

3D Structure for NP0005671 (Fomitoside H)