NP-MRD: Showing NP-Card for Rhinomilisin A (NP0019664)

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Record Information

Version

2.0

Created at

2021-01-06 05:11:46 UTC

Updated at

2021-07-15 17:31:34 UTC

NP-MRD ID

NP0019664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhinomilisin A

Provided By

NPAtlas

Description

Rhinomilisin A is found in Rhinocladiella similis. Based on a literature review very few articles have been published on (5aR,6S,9R,9aR)-9-{[(5aR,6S,9R,9aR)-9-(chloromethyl)-9-hydroxy-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


  Mrv1652307042107493D          

 82 85  0  0  0  0            999 V2000
   -6.3986   -1.8513    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -1.3039    1.8130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3538   -2.3283    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.0409    1.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9875    0.9685    1.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1584    1.6760    0.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8071    2.2899   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3647    2.8009    0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    3.4562   -1.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9035    4.6904   -0.3650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    1.2063   -0.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8160    0.8095   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    1.2057   -2.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.0253   -2.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -1.0875   -2.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9251   -1.1313   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4277    1.1912    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2563   -0.0924   -0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0172    1.3680   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    2.1018   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    3.5098   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.9659    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4949    1.7948   -2.7309 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687    0.4937   -2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -0.6516   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -1.7101   -2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.7010   -0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7670   -0.7084    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025   -0.0761    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9891   -2.6848    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2719   -2.3104    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8780    3.9149   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0641   -1.0425   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -3.6735   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -3.3026   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8380   -3.5856   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -3.5141    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -2.6847    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -2.1848   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -0.6217    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.8361    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778    1.8715    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    1.5456    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    1.2615    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -1.5891   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6913   -0.7990   -0.5296 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  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 37 39  1  0  0  0  0
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 39 21  1  0  0  0  0
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  1 42  1  0  0  0  0
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  2 45  1  1  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
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   -5.3790   -1.3039    1.8130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3538   -2.3283    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.0409    1.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1584    1.6760    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    2.2899   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3647    2.8009    0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    3.4562   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    4.6904   -0.3650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.2810   -0.6217    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.8361    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778    1.8715    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    1.5456    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    1.2615    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -1.5891   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195    0.0135   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -0.0599    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.2237   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    1.8247    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    5.4280   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    1.8849   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    2.5374   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0243   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -0.8354    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -0.7990   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 16 40  2  0
 40 41  1  0
 41  4  1  0
 41 11  1  0
 39 21  1  0
 39 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  1
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 11 57  1  1
 15 58  1  0
 15 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  1
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
 30 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 39 80  1  1
 40 81  1  0
 41 82  1  6
M  END


  Mrv1652307042107493D          

 82 85  0  0  0  0            999 V2000
   -6.3986   -1.8513    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -1.3039    1.8130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3538   -2.3283    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.0409    1.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9875    0.9685    1.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1584    1.6760    0.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8071    2.2899   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3647    2.8009    0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    3.4562   -1.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9035    4.6904   -0.3650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    1.2063   -0.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8160    0.8095   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    1.2057   -2.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.0253   -2.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -1.0875   -2.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9251   -1.1313   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.7273   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -1.7841    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -2.2070   -0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -2.7800   -0.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5805   -1.9562   -0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0529   -1.6079    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -2.8687    0.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0122   -2.1982    0.5595 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8621   -0.7023    0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2564   -0.2503    1.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4277    1.1912    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325   -0.5162    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.0924   -0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0172    1.3680   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    2.1018   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    3.5098   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.9659    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    4.4589   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.7948   -2.7309 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687    0.4937   -2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -0.6516   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -1.7101   -2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.7010   -0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7670   -0.7084    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025   -0.0761    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9891   -2.6848    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2719   -2.3104    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -1.1253    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   -1.0929    2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -3.1984    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -2.7752    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -2.0051    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    0.3565    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    1.7885    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681    0.4971    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    1.0569   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    2.5398    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    3.5746    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    3.3260   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    3.9149   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    1.5785   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -2.0640   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -1.0425   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -3.6735   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -3.3026   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -0.6292    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -3.5856   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -3.5141    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -2.6847    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -2.1848   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -0.6217    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.8361    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778    1.8715    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    1.5456    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    1.2615    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -1.5891   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195    0.0135   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -0.0599    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.2237   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    1.8247    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    5.4280   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    1.8849   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    2.5374   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0243   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -0.8354    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -0.7990   -0.5296 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  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 16 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41  4  1  0  0  0  0
 41 11  1  0  0  0  0
 39 21  1  0  0  0  0
 39 29  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  1  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  1  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 11 57  1  1  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  1  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  6  0  0  0
 30 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 39 80  1  1  0  0  0
 40 81  1  0  0  0  0
 41 82  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0019664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])OC(=O)C3=C([H])[C@@]4([H])[C@@]([H])(C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])Cl)[C@]4([H])C(=O)OC3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H41ClO10/c1-15(2)19-5-7-29(37,13-31)23-22(19)10-18(12-40-27(23)35)26(34)41-14-30(38)8-6-20(16(3)4)21-9-17(25(32)33)11-39-28(36)24(21)30/h9-10,15-16,19-24,37-38H,5-8,11-14H2,1-4H3,(H,32,33)/t19-,20-,21-,22-,23-,24-,29-,30-/m0/s1

> <INCHI_KEY>
FIEQQNHDRLOILS-TYKFYTCVSA-N

> <FORMULA>
C30H41ClO10

> <MOLECULAR_WEIGHT>
597.1

> <EXACT_MASS>
596.2388252

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.41323862894212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aR,6S,9R,9aR)-9-{[(5aR,6S,9R,9aR)-9-(chloromethyl)-9-hydroxy-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>
2.44

> <JCHEM_LOGP>
3.341611521999999

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.203589174320303

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.136948629497729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4446579163559656

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
148.33960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,6S,9R,9aR)-9-{[(5aR,6S,9R,9aR)-9-(chloromethyl)-9-hydroxy-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

 82 85  0  0  0  0  0  0  0  0999 V2000
   -6.3986   -1.8513    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -1.3039    1.8130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3538   -2.3283    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.0409    1.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9875    0.9685    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584    1.6760    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    2.2899   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3647    2.8009    0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    3.4562   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    4.6904   -0.3650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    1.2063   -0.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8160    0.8095   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    1.2057   -2.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.0253   -2.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9251   -1.1313   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.7273   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0122   -2.1982    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.7023    0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2564   -0.2503    1.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4277    1.1912    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325   -0.5162    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.0924   -0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0172    1.3680   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    2.1018   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    3.5098   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.9659    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    4.4589   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.7948   -2.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    0.4937   -2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -0.6516   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -1.7101   -2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.7010   -0.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7670   -0.7084    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025   -0.0761    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9891   -2.6848    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2719   -2.3104    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -1.1253    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   -1.0929    2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -3.1984    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -2.7752    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -2.0051    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    0.3565    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    1.7885    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681    0.4971    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    1.0569   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506    2.5398    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    3.5746    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    3.3260   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    3.9149   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    1.5785   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -2.0640   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -1.0425   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -3.6735   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -3.3026   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -0.6292    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -3.5856   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -3.5141    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -2.6847    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -2.1848   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -0.6217    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.8361    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778    1.8715    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    1.5456    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    1.2615    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -1.5891   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195    0.0135   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -0.0599    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.2237   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    1.8247    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    5.4280   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    1.8849   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    2.5374   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0243   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -0.8354    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -0.7990   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 16 40  2  0
 40 41  1  0
 41  4  1  0
 41 11  1  0
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 39 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  3 46  1  0
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  4 49  1  1
  5 50  1  0
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  8 54  1  0
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 11 57  1  1
 15 58  1  0
 15 59  1  0
 20 60  1  0
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 23 63  1  0
 23 64  1  0
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 25 67  1  1
 26 68  1  1
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
 30 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 39 80  1  1
 40 81  1  0
 41 82  1  6
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      -6.399  -1.851   0.862  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.379  -1.304   1.813  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.354  -2.328   2.148  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.819   0.041   1.394  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.987   0.969   1.334  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.158   1.676   0.017  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.807   2.290  -0.300  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.365   2.801   0.955  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.886   3.456  -1.202  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -5.904   4.690  -0.365  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -3.872   1.206  -0.647  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.816   0.810  -2.074  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.744   1.206  -2.815  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.789   0.025  -2.614  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.091  -1.087  -2.136  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.925  -1.131  -0.662  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.657  -1.727  -0.195  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.484  -1.784   1.042  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.313  -2.207  -0.999  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.538  -2.780  -0.733  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.580  -1.956  -0.049  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.053  -1.608   1.223  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.734  -2.869   0.267  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.012  -2.198   0.560  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.862  -0.702   0.911  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.256  -0.250   1.171  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.428   1.191   1.544  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.232  -0.516   0.044  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.256  -0.092  -0.286  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.017   1.368  -0.243  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.704   2.102  -1.298  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.526   3.510  -0.968  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.658   3.966   0.206  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.193   4.459  -1.940  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.495   1.795  -2.731  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.969   0.494  -2.947  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.981  -0.652  -2.181  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.038  -1.710  -2.797  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.933  -0.701  -0.721  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.767  -0.708   0.261  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.103  -0.076   0.111  0.00  0.00           C+0
HETATM   42  H   UNK     0      -5.989  -2.685   0.234  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.272  -2.310   1.413  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.833  -1.125   0.169  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.941  -1.093   2.772  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.920  -3.198   2.600  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.843  -2.775   1.272  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.674  -2.005   2.959  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.144   0.357   2.235  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.875   1.789   2.104  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.968   0.497   1.572  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.552   1.057  -0.786  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.851   2.540   0.182  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.932   3.575   1.141  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.366   3.326  -2.170  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.878   3.915  -1.271  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.832   1.579  -0.402  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.511  -2.064  -2.450  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.064  -1.042  -2.607  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.281  -3.674  -0.046  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.001  -3.303  -1.592  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.964  -0.629   1.331  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.838  -3.586  -0.590  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.464  -3.514   1.147  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.621  -2.685   1.337  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.596  -2.185  -0.410  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.281  -0.622   1.853  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.689  -0.836   2.048  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.478   1.871   0.654  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.805   1.546   2.362  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.487   1.262   1.951  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.493  -1.589  -0.070  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.019   0.014  -0.883  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.205  -0.060   0.416  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.034  -0.224  -1.103  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.105   1.825   0.725  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.446   5.428  -1.851  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.425   1.885  -3.303  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.779   2.537  -3.135  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.092   0.024  -0.443  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.441  -0.835   1.280  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.691  -0.799  -0.530  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4   45                                             
CONECT    3    2   46   47   48                                             
CONECT    4    2    5   41   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8    9   11                                             
CONECT    8    7   54                                                       
CONECT    9    7   10   55   56                                             
CONECT   10    9                                                            
CONECT   11    7   12   41   57                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   58   59                                             
CONECT   16   15   17   40                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   60   61                                             
CONECT   21   20   22   23   39                                             
CONECT   22   21   62                                                       
CONECT   23   21   24   63   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   29   67                                             
CONECT   26   25   27   28   68                                             
CONECT   27   26   69   70   71                                             
CONECT   28   26   72   73   74                                             
CONECT   29   25   30   39   75                                             
CONECT   30   29   31   76                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   77                                                       
CONECT   35   31   36   78   79                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   21   29   80                                             
CONECT   40   16   41   81                                                  
CONECT   41   40    4   11   82                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
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   -5.9035    4.6904   -0.3650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    1.2063   -0.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8160    0.8095   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    1.2057   -2.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5AR,6S,9R,9ar)-9-{[(5ar,6S,9R,9ar)-9-(chloromethyl)-9-hydroxy-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

C₃₀H₄₁ClO₁₀

Average Mass

597.1000 Da

Monoisotopic Mass

596.23883 Da

IUPAC Name

(5aR,6S,9R,9aR)-9-{[(5aR,6S,9R,9aR)-9-(chloromethyl)-9-hydroxy-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

(5aR,6S,9R,9aR)-9-{[(5aR,6S,9R,9aR)-9-(chloromethyl)-9-hydroxy-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)(CCl)[C@H]2[C@H]1C=C(COC2=O)C(=O)OC[C@@]1(O)CC[C@@H](C(C)C)[C@@H]2C=C(COC(=O)[C@@H]12)C(O)=O

InChI Identifier

InChI=1S/C30H41ClO10/c1-15(2)19-5-7-29(37,13-31)23-22(19)10-18(12-40-27(23)35)26(34)41-14-30(38)8-6-20(16(3)4)21-9-17(25(32)33)11-39-28(36)24(21)30/h9-10,15-16,19-24,37-38H,5-8,11-14H2,1-4H3,(H,32,33)/t19-,20-,21-,22-,23-,24-,29-,30-/m0/s1

InChI Key

FIEQQNHDRLOILS-TYKFYTCVSA-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
Rhinocladiella similis	NPAtlas	31044595

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	2.44	ALOGPS
logP	3.34	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.34 m³·mol⁻¹	ChemAxon
Polarizability	60.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA025171

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

145720940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhinomilisin A (NP0019664)

MOL for NP0019664 (Rhinomilisin A)

3D MOL for NP0019664 (Rhinomilisin A)

3D SDF for NP0019664 (Rhinomilisin A)

3D-SDF for NP0019664 (Rhinomilisin A)

PDB for NP0019664 (Rhinomilisin A)

3D PDB for NP0019664 (Rhinomilisin A)

SMILES for NP0019664 (Rhinomilisin A)

INCHI for NP0019664 (Rhinomilisin A)

Structure for NP0019664 (Rhinomilisin A)

3D Structure for NP0019664 (Rhinomilisin A)