NP-MRD: Showing NP-Card for Trivirensol B (NP0020722)

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Record Information

Version

2.0

Created at

2021-01-06 06:06:08 UTC

Updated at

2021-07-15 17:34:25 UTC

NP-MRD ID

NP0020722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trivirensol B

Provided By

NPAtlas

Description

Trivirensol B is found in Trichoderma and Trichoderma virens. Based on a literature review very few articles have been published on (5aS,6R,9S,9aS)-9-{[(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

120125  0  0  0  0            999 V2000
    9.6886   -1.7892   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -0.9217    1.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8181   -1.2649    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    0.5395    0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9429    0.7501    0.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3333    1.3097   -0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5495    2.5569   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2569    2.4975   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    3.8398   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    4.1237   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    4.7053   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    3.9349   -1.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6889    1.1205   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2679    1.2915    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    0.7401   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -0.1399   -1.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9561   -1.4142   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    1.0058   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.7434    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.4721   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.6034   -0.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9696    0.0419    0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5762    0.6915    1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -1.4072    0.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0845   -2.2647    1.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0295   -2.0353    0.0624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0673   -2.9777   -1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2899   -2.9728   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -2.8209   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.5858   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7491   -0.3144   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.6989   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    0.3933   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    1.3140   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -0.8904   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912   -1.5212   -0.4357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5159   -1.6425    0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8794   -2.3475    1.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832   -2.5606    0.2331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5986   -1.7667   -0.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0753   -0.5008   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0570    0.2237   -0.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2480   -0.7022   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5555    0.6158   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309    0.3426    0.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2115    1.6958    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154    2.4852    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6572    3.8482    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1762    4.1591    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6160    4.7671    2.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5396    2.2126    2.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2986    1.5225    2.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    0.2274    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   -0.4010    2.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1118   -0.4231    1.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1753    2.1229   -0.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7939    2.3518   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    1.7271    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    2.4353    1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    0.2839    0.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7819   -1.6502   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320   -2.8500    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -1.6510   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723   -1.2097    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -1.8081    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -0.3726    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -1.9257    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095    1.0647    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2847    1.5353    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5001   -0.1579    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719    0.5784   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    1.6100   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9154    4.0093   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761    4.2818   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9381    0.5337   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.9262    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396   -0.3106   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    0.2897   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328   -2.1386   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.7308   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.2269   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.1094    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -1.5944    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -1.7889   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.2329    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -3.3341    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -2.3364    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -4.0493   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -3.6044   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -2.0161   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -3.5174   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -1.7985   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.5263   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -3.2763   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.4420   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -1.2678   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154   -1.1518   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621   -2.6048   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -3.2660    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2189   -3.3554   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2162   -2.9954    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4714   -2.4203   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039   -1.5460   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5670   -0.7559    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    1.1076   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1998   -0.1587   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1343   -1.2070   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2725   -1.5082   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5843    1.7026   -2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1698    0.1671   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5226    0.2762   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2885    0.3616   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084    2.2009   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7713    5.1369    2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233    1.6447    3.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072    3.1488    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9532   -0.8558    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    2.5890   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    2.6692    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.0535    1.7209 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 51 52  1  0  0  0  0
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 32 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 13  4  1  0  0  0  0
 60 22  1  0  0  0  0
 12  7  1  0  0  0  0
 60 30  1  0  0  0  0
 55 37  1  0  0  0  0
 55 45  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  1  0  0  0
  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  3 67  1  0  0  0  0
  4 68  1  1  0  0  0
  5 69  1  0  0  0  0
  5 70  1  0  0  0  0
  6 71  1  0  0  0  0
  6 72  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  6  0  0  0
 14 76  1  0  0  0  0
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 21 80  1  0  0  0  0
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 39101  1  0  0  0  0
 40102  1  0  0  0  0
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 51116  1  0  0  0  0
 55117  1  1  0  0  0
 56118  1  0  0  0  0
 56119  1  0  0  0  0
 60120  1  1  0  0  0
M  END

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
    9.6886   -1.7892   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -0.9217    1.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8181   -1.2649    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    0.5395    0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9429    0.7501    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3333    1.3097   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495    2.5569   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2569    2.4975   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    3.8398   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    4.1237   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    4.7053   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    3.9349   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.1205   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2679    1.2915    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107533D          

120125  0  0  0  0            999 V2000
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    0.1897    1.7271    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    2.4353    1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    0.2839    0.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7819   -1.6502   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320   -2.8500    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -1.6510   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723   -1.2097    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -1.8081    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -0.3726    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -1.9257    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095    1.0647    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2847    1.5353    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5001   -0.1579    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719    0.5784   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    1.6100   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9154    4.0093   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761    4.2818   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9381    0.5337   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.9262    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5328   -2.1386   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.7308   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.2269   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4301   -3.3341    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -2.3364    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0484   -0.4420   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0020722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]2([H])[C@]([H])(C(=O)OC1([H])[H])[C@](O[H])(C([H])([H])OC(=O)C1=C([H])[C@@]3([H])[C@]([H])(C(=O)OC1([H])[H])[C@](O[H])(C([H])([H])OC(=O)C(=C(/[H])[C@@]1([H])C4=C(C([H])([H])OC4=O)C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H60O15/c1-22(2)29-8-7-25-17-56-41(51)35(25)32(29)13-26(16-46)39(49)59-20-44(54)12-10-31(24(5)6)34-15-28(19-58-43(53)37(34)44)40(50)60-21-45(55)11-9-30(23(3)4)33-14-27(38(47)48)18-57-42(52)36(33)45/h13-15,22-24,29-34,36-37,46,54-55H,7-12,16-21H2,1-6H3,(H,47,48)/b26-13+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1

> <INCHI_KEY>
YWJHSQZZKWLTCN-FEQABAOJSA-N

> <FORMULA>
C45H60O15

> <MOLECULAR_WEIGHT>
840.96

> <EXACT_MASS>
840.393221232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
87.20195282812688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,6R,9S,9aS)-9-{[(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.472887242333332

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.939332071510215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.136948629188715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8503836461182415

> <JCHEM_POLAR_SURFACE_AREA>
229.48999999999998

> <JCHEM_REFRACTIVITY>
215.42200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,6R,9S,9aS)-9-{[(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyloxy]methyl}-9-hydroxy-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
    9.6886   -1.7892   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -0.9217    1.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8181   -1.2649    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    0.5395    0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9429    0.7501    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3333    1.3097   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495    2.5569   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2569    2.4975   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    3.8398   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    4.1237   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    4.7053   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    3.9349   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.1205   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2679    1.2915    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    0.7401   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -0.1399   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561   -1.4142   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    1.0058   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.7434    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.4721   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.6034   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.0419    0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5762    0.6915    1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -1.4072    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -2.2647    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -2.0353    0.0624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0673   -2.9777   -1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2899   -2.9728   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -2.8209   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.5858   -0.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7491   -0.3144   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.6989   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    0.3933   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    1.3140   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -0.8904   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912   -1.5212   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159   -1.6425    0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8794   -2.3475    1.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832   -2.5606    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5986   -1.7667   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0753   -0.5008   -0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0570    0.2237   -0.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2480   -0.7022   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       9.689  -1.789  -0.005  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.212  -0.922   1.135  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.818  -1.265   1.550  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.461   0.540   0.924  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.943   0.750   0.780  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.333   1.310  -0.585  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.550   2.557  -0.775  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.257   2.498  -0.491  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.689   3.840  -0.480  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.471   4.124  -0.240  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.727   4.705  -0.776  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.814   3.935  -1.219  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.689   1.121  -0.257  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.268   1.292   0.022  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.323   0.740  -0.663  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.511  -0.140  -1.821  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.956  -1.414  -1.603  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.911   1.006  -0.263  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.673   1.743   0.724  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.854   0.472  -0.939  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.500   0.603  -0.710  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.970   0.042   0.577  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.576   0.692   1.692  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.264  -1.407   0.754  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.085  -2.265   1.041  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.030  -2.035   0.062  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.067  -2.978  -1.065  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.290  -2.973  -1.902  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.127  -2.821  -2.019  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.286  -0.586  -0.264  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.749  -0.314  -0.288  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.547   0.699  -0.272  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.993   0.393  -0.316  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.794   1.314  -0.286  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.397  -0.890  -0.392  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.591  -1.521  -0.436  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.516  -1.643   0.693  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.879  -2.348   1.717  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.683  -2.561   0.233  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.599  -1.767  -0.674  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.075  -0.501  -0.048  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.057   0.224  -0.890  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.248  -0.702  -1.101  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.556   0.616  -2.260  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.831   0.343   0.282  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.211   1.696   0.582  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.115   2.485   1.619  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.657   3.848   1.488  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.176   4.159   0.390  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.616   4.767   2.498  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.540   2.213   2.929  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.299   1.523   2.772  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.203   0.227   2.218  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.192  -0.401   2.573  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.112  -0.423   1.322  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.175   2.123  -0.226  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.794   2.352  -0.199  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.190   1.727   0.500  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.014   2.435   1.155  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.481   0.284   0.637  0.00  0.00           C+0
HETATM   61  H   UNK     0      10.782  -1.650  -0.133  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.532  -2.850   0.335  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.112  -1.651  -0.931  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.872  -1.210   2.011  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.248  -1.808   0.776  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.216  -0.373   1.849  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.792  -1.926   2.454  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.110   1.065   1.839  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.285   1.535   1.515  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.500  -0.158   1.044  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.172   0.578  -1.399  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.408   1.610  -0.476  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.915   4.009  -2.322  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.776   4.282  -0.757  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.938   0.534  -1.154  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.995   1.926   0.862  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.540  -0.311  -2.128  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.985   0.290  -2.730  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.533  -2.139  -1.963  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.293   1.731  -0.743  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.873   0.227  -1.552  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.653   0.109   2.465  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.013  -1.594   1.578  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.776  -1.789  -0.155  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.754  -2.233   2.101  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.430  -3.334   0.907  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.972  -2.336   0.663  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.049  -4.049  -0.702  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.115  -3.604  -1.506  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.665  -2.016  -2.248  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.004  -3.517  -2.862  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.273  -1.799  -2.356  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.895  -3.526  -2.858  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.994  -3.276  -1.504  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.048  -0.442  -1.310  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.318  -1.268  -0.312  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.115  -1.152  -1.383  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.362  -2.605  -0.761  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.665  -3.266   1.433  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.219  -3.355  -0.360  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.216  -2.995   1.080  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.471  -2.420  -0.899  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.104  -1.546  -1.623  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.567  -0.756   0.912  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.474   1.108  -0.331  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.200  -0.159  -1.028  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.134  -1.207  -2.088  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.273  -1.508  -0.323  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.584   1.703  -2.433  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.170   0.167  -3.080  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.523   0.276  -2.445  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.289   0.362  -0.711  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.708   2.201  -0.265  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.771   5.137   2.918  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.223   1.645   3.606  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.307   3.149   3.472  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.953  -0.856   2.007  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.544   2.589  -1.183  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.707   2.669   0.586  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.208   0.054   1.721  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3    4   64                                             
CONECT    3    2   65   66   67                                             
CONECT    4    2    5   13   68                                             
CONECT    5    4    6   69   70                                             
CONECT    6    5    7   71   72                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7   73   74                                             
CONECT   13    8   14    4   75                                             
CONECT   14   13   15   76                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   77   78                                             
CONECT   17   16   79                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   80   81                                             
CONECT   22   21   23   24   60                                             
CONECT   23   22   82                                                       
CONECT   24   22   25   83   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   30   87                                             
CONECT   27   26   28   29   88                                             
CONECT   28   27   89   90   91                                             
CONECT   29   27   92   93   94                                             
CONECT   30   26   31   60   95                                             
CONECT   31   30   32   96                                                  
CONECT   32   31   33   56                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   97   98                                             
CONECT   37   36   38   39   55                                             
CONECT   38   37   99                                                       
CONECT   39   37   40  100  101                                             
CONECT   40   39   41  102  103                                             
CONECT   41   40   42   45  104                                             
CONECT   42   41   43   44  105                                             
CONECT   43   42  106  107  108                                             
CONECT   44   42  109  110  111                                             
CONECT   45   41   46   55  112                                             
CONECT   46   45   47  113                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48  114                                                       
CONECT   51   47   52  115  116                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   37   45  117                                             
CONECT   56   32   57  118  119                                             
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   22   30  120                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   56                                                            
CONECT  120   60                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  250    0
END

RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
    9.6886   -1.7892   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -0.9217    1.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8181   -1.2649    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    0.5395    0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9429    0.7501    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3333    1.3097   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495    2.5569   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2569    2.4975   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    3.8398   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    4.1237   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    4.7053   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    3.9349   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    1.1205   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2679    1.2915    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    0.7401   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -0.1399   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561   -1.4142   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    1.0058   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.7434    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.4721   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.6034   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.0419    0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5762    0.6915    1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -1.4072    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -2.2647    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -2.0353    0.0624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0673   -2.9777   -1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2899   -2.9728   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5468    0.6989   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    0.3933   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    1.3140   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1154    2.4852    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6572    3.8482    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1762    4.1591    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6160    4.7671    2.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5396    2.2126    2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    1.5225    2.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    0.2274    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   -0.4010    2.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1118   -0.4231    1.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1753    2.1229   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    2.3518   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    1.7271    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    2.4353    1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    0.2839    0.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7819   -1.6502   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320   -2.8500    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -1.6510   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723   -1.2097    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -1.8081    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -0.3726    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -1.9257    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095    1.0647    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2847    1.5353    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5001   -0.1579    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719    0.5784   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078    1.6100   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7761    4.2818   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6532    0.1094    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -1.5944    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -1.7889   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.2329    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -3.3341    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -2.3364    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1150   -3.6044   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -2.0161   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -3.5174   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2162   -2.9954    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7084    2.2009   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7713    5.1369    2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233    1.6447    3.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5AS,6R,9S,9as)-9-{[(5as,6R,9S,9as)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylate	Generator

Chemical Formula

C₄₅H₆₀O₁₅

Average Mass

840.9600 Da

Monoisotopic Mass

840.39322 Da

IUPAC Name

(5aS,6R,9S,9aS)-9-{[(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid

Traditional Name

(5aS,6R,9S,9aS)-9-{[(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyloxy]methyl}-9-hydroxy-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@@](O)(COC(=O)C2=C[C@@H]3[C@H](CC[C@@](O)(COC(=O)C(\CO)=C\[C@@H]4[C@H](CCC5=C4C(=O)OC5)C(C)C)[C@H]3C(=O)OC2)C(C)C)[C@@H]2[C@@H]1C=C(COC2=O)C(O)=O

InChI Identifier

InChI=1S/C45H60O15/c1-22(2)29-8-7-25-17-56-41(51)35(25)32(29)13-26(16-46)39(49)59-20-44(54)12-10-31(24(5)6)34-15-28(19-58-43(53)37(34)44)40(50)60-21-45(55)11-9-30(23(3)4)33-14-27(38(47)48)18-57-42(52)36(33)45/h13-15,22-24,29-34,36-37,46,54-55H,7-12,16-21H2,1-6H3,(H,47,48)/b26-13+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1

InChI Key

YWJHSQZZKWLTCN-FEQABAOJSA-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
Trichoderma	NPAtlas	31625738
Trichoderma virens	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	3.21	ALOGPS
logP	4.47	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	229.49 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	215.42 m³·mol⁻¹	ChemAxon
Polarizability	87.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA025524

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145721278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trivirensol B (NP0020722)

MOL for NP0020722 (Trivirensol B)

3D MOL for NP0020722 (Trivirensol B)

3D SDF for NP0020722 (Trivirensol B)

3D-SDF for NP0020722 (Trivirensol B)

PDB for NP0020722 (Trivirensol B)

3D PDB for NP0020722 (Trivirensol B)

SMILES for NP0020722 (Trivirensol B)

INCHI for NP0020722 (Trivirensol B)

Structure for NP0020722 (Trivirensol B)

3D Structure for NP0020722 (Trivirensol B)