NP-MRD: Showing NP-Card for 4,5-epoxy-8-demethylgeldanamycin (NP0028116)

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Record Information

Version

2.0

Created at

2021-06-19 20:05:27 UTC

Updated at

2021-06-29 23:54:41 UTC

NP-MRD ID

NP0028116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-epoxy-8-demethylgeldanamycin

Provided By

JEOL Database JEOL Logo

Description

4,5-epoxy-8-demethylgeldanamycin is found in Streptomyces hygroscopicus. 4,5-epoxy-8-demethylgeldanamycin was first documented in 2005 (Buchanan, G. O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122053D          

 78 80  0  0  0  0            999 V2000
   -1.9179   -3.7280    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.8029   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.4917   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.7996   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.4332   -2.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0995   -1.2516   -3.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1660    0.2018   -3.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -1.8438   -2.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4097   -1.9206   -3.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1907   -2.6478   -4.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -2.2287   -5.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -2.6973   -2.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0091   -4.0339   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -2.0377   -0.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8757   -2.9309   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.6876   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.4498   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.8086    0.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7565   -0.2551    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.2358    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2477    2.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.5765    3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    2.1669    0.6147 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7712    3.2520    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    3.8268    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    2.1004   -0.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6117    1.5036   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    2.9007   -0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1399    3.3372   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    3.6689   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    4.1482   -3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    3.7176   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    4.7876   -0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    2.6449    0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.2975    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    0.5711    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.8483    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -1.4442    2.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    0.6041   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.1312   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -3.4782    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -3.7918    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -4.7150    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -2.5124   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -1.0774   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.8215   -4.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.8142   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    0.2850   -4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.6262   -4.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.2593   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -2.8581   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.9070   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.1798   -5.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -2.3697   -5.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.8376   -6.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -2.8178   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -4.3086   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.9624   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -2.4586    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -3.1303   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -3.8933    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.6603   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.2800   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    0.9059    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.3481    3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.8749    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.4057    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2511    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    4.6338    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    3.0878    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.8405   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.6069    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.3950   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    4.0190   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    5.2117   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    3.5928   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    2.9505    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.0075    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 23 26  1  0  0  0  0
  6  5  1  0  0  0  0
 26 28  1  0  0  0  0
  4 39  1  0  0  0  0
  3 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  2  0  0  0  0
 35 39  1  0  0  0  0
 35 34  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  2  0  0  0  0
 23 24  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 30 32  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  2  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 32 33  2  0  0  0  0
 20 22  2  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 32 34  1  0  0  0  0
 37 38  2  0  0  0  0
  8  6  1  0  0  0  0
 39 40  2  0  0  0  0
  5  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  2  1  1  0  0  0  0
 18 23  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 14 58  1  1  0  0  0
 12 56  1  6  0  0  0
  9 52  1  6  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  6 46  1  6  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  1  0  0  0
 23 67  1  1  0  0  0
 26 71  1  6  0  0  0
 28 72  1  1  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 78  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 13 57  1  0  0  0  0
  7 47  1  0  0  0  0
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 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -1.9179   -3.7280    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.8029   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.4917   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.7996   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.4332   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -1.2516   -3.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1660    0.2018   -3.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -1.8438   -2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -1.9206   -3.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1907   -2.6478   -4.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -2.2287   -5.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -2.6973   -2.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0091   -4.0339   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -2.0377   -0.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8757   -2.9309   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.6876   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.4498   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.8086    0.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7565   -0.2551    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.2358    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2477    2.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.5765    3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    2.1669    0.6147 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7712    3.2520    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4366    3.6689   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6072    2.6449    0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.2975    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    0.5711    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.8483    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -1.4442    2.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    0.6041   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.1312   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0610    1.2800   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    0.9059    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.3481    3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.8749    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.4057    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2511    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    4.6338    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    3.0878    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.8405   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.6069    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.3950   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    4.0190   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    5.2117   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    3.5928   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    2.9505    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.0075    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0
 23 26  1  0
  6  5  1  0
 26 28  1  0
  4 39  1  0
  3 37  1  0
 37 36  1  0
 36 35  2  0
 35 39  1  0
 35 34  1  0
 14 12  1  0
 14 15  1  0
 28 29  1  0
 12 13  1  0
 14 16  1  0
  6  7  1  0
 29 30  2  0
 23 24  1  0
  9  8  1  0
  9 10  1  0
 30 32  1  0
 18 19  1  0
 16 17  2  0
 24 25  1  0
 30 31  1  0
 19 20  1  0
 20 21  1  0
 32 33  2  0
 20 22  2  0
 17 18  1  0
 10 11  1  0
 32 34  1  0
 37 38  2  0
  8  6  1  0
 39 40  2  0
  5  4  1  0
  3  2  1  0
  4  3  2  0
  2  1  1  0
 18 23  1  0
 26 27  1  0
 28 27  1  0
 14 58  1  1
 12 56  1  6
  9 52  1  6
  8 50  1  0
  8 51  1  0
  6 46  1  6
  5 44  1  0
  5 45  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  1
 23 67  1  1
 26 71  1  6
 28 72  1  1
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 36 78  1  0
 15 59  1  0
 15 60  1  0
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 13 57  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 21 65  1  0
 21 66  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306192122053D          

 78 80  0  0  0  0            999 V2000
   -1.9179   -3.7280    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.8029   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.4917   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.7996   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.4332   -2.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0995   -1.2516   -3.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1660    0.2018   -3.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -1.8438   -2.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4097   -1.9206   -3.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1907   -2.6478   -4.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -2.2287   -5.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -2.6973   -2.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0091   -4.0339   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -2.0377   -0.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8757   -2.9309   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.6876   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.4498   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.8086    0.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7565   -0.2551    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.2358    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2477    2.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.5765    3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    2.1669    0.6147 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7712    3.2520    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    3.8268    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    2.1004   -0.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6117    1.5036   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    2.9007   -0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1399    3.3372   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    3.6689   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    4.1482   -3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    3.7176   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    4.7876   -0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    2.6449    0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.2975    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    0.5711    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.8483    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -1.4442    2.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    0.6041   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.1312   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -3.4782    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -3.7918    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -4.7150    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -2.5124   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -1.0774   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.8215   -4.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.8142   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    0.2850   -4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.6262   -4.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.2593   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -2.8581   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.9070   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.1798   -5.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -2.3697   -5.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.8376   -6.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -2.8178   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -4.3086   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.9624   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -2.4586    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -3.1303   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -3.8933    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.6603   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.2800   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    0.9059    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.3481    3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.8749    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.4057    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2511    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    4.6338    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    3.0878    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.8405   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.6069    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.3950   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    4.0190   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    5.2117   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    3.5928   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    2.9505    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.0075    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 23 26  1  0  0  0  0
  6  5  1  0  0  0  0
 26 28  1  0  0  0  0
  4 39  1  0  0  0  0
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 37 36  1  0  0  0  0
 36 35  2  0  0  0  0
 35 39  1  0  0  0  0
 35 34  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  2  0  0  0  0
 23 24  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 30 32  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  2  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 32 33  2  0  0  0  0
 20 22  2  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 32 34  1  0  0  0  0
 37 38  2  0  0  0  0
  8  6  1  0  0  0  0
 39 40  2  0  0  0  0
  5  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  2  1  1  0  0  0  0
 18 23  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 14 58  1  1  0  0  0
 12 56  1  6  0  0  0
  9 52  1  6  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  6 46  1  6  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  1  0  0  0
 23 67  1  1  0  0  0
 26 71  1  6  0  0  0
 28 72  1  1  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 78  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 13 57  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2=C(OC([H])([H])[H])C(=O)C([H])=C(N([H])C(=O)\C(=C([H])/[C@@]3([H])O[C@]3([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C([H])=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N2O10/c1-13-9-16-23(33)17(12-18(31)24(16)37-5)30-27(34)15(3)11-21-26(39-21)25(38-6)19(40-28(29)35)8-7-14(2)22(32)20(10-13)36-4/h7-8,11-14,19-22,25-26,32H,9-10H2,1-6H3,(H2,29,35)(H,30,34)/b8-7-,15-11-/t13-,14+,19+,20+,21-,22-,25-,26+/m1/s1

> <INCHI_KEY>
JXBCAJRZOVBHLP-SCURZGFDSA-N

> <FORMULA>
C28H38N2O10

> <MOLECULAR_WEIGHT>
562.616

> <EXACT_MASS>
562.252645432

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.365935693530375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,6R,8S,9R,10S,11Z,13S,14R,15S,17R)-14-hydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-3,21,23-trioxo-7-oxa-2-azatricyclo[17.3.1.0^{6,8}]tricosa-1(22),4,11,19-tetraen-10-yl carbamate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.2816514180000014

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.912309110711632

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.768659881382288

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2402317472435063

> <JCHEM_POLAR_SURFACE_AREA>
176.01

> <JCHEM_REFRACTIVITY>
146.4936

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6R,8S,9R,10S,11Z,13S,14R,15S,17R)-14-hydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-3,21,23-trioxo-7-oxa-2-azatricyclo[17.3.1.0^{6,8}]tricosa-1(22),4,11,19-tetraen-10-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -1.9179   -3.7280    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.8029   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.4917   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.7996   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.4332   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -1.2516   -3.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1660    0.2018   -3.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -1.8438   -2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -1.9206   -3.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1907   -2.6478   -4.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -2.2287   -5.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -2.6973   -2.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0091   -4.0339   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -2.0377   -0.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8757   -2.9309   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.6876   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.4498   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.8086    0.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7565   -0.2551    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.2358    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2477    2.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.5765    3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    2.1669    0.6147 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7712    3.2520    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    3.8268    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    2.1004   -0.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6117    1.5036   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    2.9007   -0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1399    3.3372   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    3.6689   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    4.1482   -3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    3.7176   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    4.7876   -0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    2.6449    0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.2975    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    0.5711    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.8483    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -1.4442    2.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    0.6041   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.1312   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -3.4782    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -3.7918    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -4.7150    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -2.5124   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -1.0774   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.8215   -4.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.8142   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    0.2850   -4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.6262   -4.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.2593   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -2.8581   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.9070   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.1798   -5.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -2.3697   -5.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.8376   -6.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -2.8178   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -4.3086   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.9624   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -2.4586    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -3.1303   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -3.8933    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.6603   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.2800   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    0.9059    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.3481    3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.8749    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.4057    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2511    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    4.6338    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    3.0878    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.8405   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.6069    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.3950   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    4.0190   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    5.2117   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    3.5928   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    2.9505    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    1.0075    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0
 23 26  1  0
  6  5  1  0
 26 28  1  0
  4 39  1  0
  3 37  1  0
 37 36  1  0
 36 35  2  0
 35 39  1  0
 35 34  1  0
 14 12  1  0
 14 15  1  0
 28 29  1  0
 12 13  1  0
 14 16  1  0
  6  7  1  0
 29 30  2  0
 23 24  1  0
  9  8  1  0
  9 10  1  0
 30 32  1  0
 18 19  1  0
 16 17  2  0
 24 25  1  0
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 32 33  2  0
 20 22  2  0
 17 18  1  0
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 37 38  2  0
  8  6  1  0
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  5  4  1  0
  3  2  1  0
  4  3  2  0
  2  1  1  0
 18 23  1  0
 26 27  1  0
 28 27  1  0
 14 58  1  1
 12 56  1  6
  9 52  1  6
  8 50  1  0
  8 51  1  0
  6 46  1  6
  5 44  1  0
  5 45  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  1
 23 67  1  1
 26 71  1  6
 28 72  1  1
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 36 78  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 13 57  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 25 68  1  0
 25 69  1  0
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 21 65  1  0
 21 66  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.918  -3.728   0.593  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.108  -2.803  -0.129  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.567  -1.492  -0.090  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.694  -0.800  -1.237  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.483  -1.433  -2.600  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.100  -1.252  -3.274  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.166   0.202  -3.660  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.048  -1.844  -2.420  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.410  -1.921  -3.145  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.191  -2.648  -4.374  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.050  -2.229  -5.427  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.484  -2.697  -2.332  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.009  -4.034  -2.098  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.893  -2.038  -0.990  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.876  -2.931  -0.220  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.546  -0.688  -1.209  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.441   0.450  -0.497  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.655   0.809   0.757  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.757  -0.255   1.103  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.267  -0.236   2.358  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.389  -1.248   2.519  0.00  0.00           N+0
HETATM   22  O   UNK     0       2.542   0.577   3.226  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.889   2.167   0.615  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.771   3.252   0.282  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.387   3.827   1.429  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.832   2.100  -0.456  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.612   1.504  -0.013  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.547   2.901  -0.348  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.140   3.337  -1.571  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.437   3.669  -1.729  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.002   4.148  -3.032  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.390   3.718  -0.590  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.937   4.788  -0.315  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.607   2.645   0.224  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.334   1.298   0.106  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.239   0.571   1.225  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.862  -0.848   1.224  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.780  -1.444   2.293  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.209   0.604  -1.219  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.595   1.131  -2.258  0.00  0.00           O+0
HETATM   41  H   UNK     0      -2.983  -3.478   0.533  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.590  -3.792   1.634  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.777  -4.715   0.142  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.678  -2.512  -2.530  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.259  -1.077  -3.290  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.156  -1.821  -4.211  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.354   0.814  -2.778  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.038   0.285  -4.316  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.685   0.626  -4.203  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.159  -1.259  -1.500  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.748  -2.858  -2.130  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.762  -0.907  -3.368  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.863  -1.180  -5.676  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.101  -2.370  -5.159  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.832  -2.838  -6.309  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.380  -2.818  -2.953  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.591  -4.309  -2.938  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.995  -1.962  -0.376  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.181  -2.459   0.721  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.780  -3.130  -0.806  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.420  -3.893   0.035  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.245  -0.660  -2.048  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.061   1.280  -0.844  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.409   0.906   1.549  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.882  -1.348   3.386  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.187  -1.875   1.755  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.385   2.406   1.559  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.632   4.251   2.096  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.045   4.634   1.093  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.991   3.088   1.962  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.213   1.841  -1.433  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.480   3.607   0.475  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.493   3.395  -2.455  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.293   4.019  -3.857  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.256   5.212  -2.973  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.910   3.593  -3.290  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.046   2.950   1.085  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.352   1.008   2.211  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3   37    2    4                                                  
CONECT    4   39    5    3                                                  
CONECT    5    6    4   44   45                                             
CONECT    6    5    7    8   46                                             
CONECT    7    6   47   48   49                                             
CONECT    8    9    6   50   51                                             
CONECT    9   12    8   10   52                                             
CONECT   10    9   11                                                       
CONECT   11   10   53   54   55                                             
CONECT   12    9   14   13   56                                             
CONECT   13   12   57                                                       
CONECT   14   12   15   16   58                                             
CONECT   15   14   59   60   61                                             
CONECT   16   14   17   62                                                  
CONECT   17   16   18   63                                                  
CONECT   18   19   17   23   64                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   65   66                                                  
CONECT   22   20                                                            
CONECT   23   26   24   18   67                                             
CONECT   24   23   25                                                       
CONECT   25   24   68   69   70                                             
CONECT   26   23   28   27   71                                             
CONECT   27   26   28                                                       
CONECT   28   26   29   27   72                                             
CONECT   29   28   30   73                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   74   75   76                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   35   32   77                                                  
CONECT   35   36   39   34                                                  
CONECT   36   37   35   78                                                  
CONECT   37    3   36   38                                                  
CONECT   38   37                                                            
CONECT   39    4   35   40                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
   -1.9179   -3.7280    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.8029   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.4917   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.7996   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.4332   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -1.2516   -3.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1660    0.2018   -3.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -1.8438   -2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -1.9206   -3.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1907   -2.6478   -4.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -2.2287   -5.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -2.6973   -2.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0091   -4.0339   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -2.0377   -0.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8757   -2.9309   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.6876   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.4498   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.8086    0.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7565   -0.2551    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.2358    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2477    2.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.5765    3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    2.1669    0.6147 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7712    3.2520    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    3.8268    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    2.1004   -0.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6117    1.5036   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8627   -1.1798   -5.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -2.3697   -5.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.8376   -6.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4195   -3.8933    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.6603   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4090    0.9059    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.3481    3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.8749    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.4057    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2511    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    4.6338    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    3.0878    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.8405   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.6069    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈N₂O₁₀

Average Mass

562.6160 Da

Monoisotopic Mass

562.25265 Da

IUPAC Name

(4Z,6R,8S,9R,10S,11Z,13S,14R,15S,17R)-14-hydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-3,21,23-trioxo-7-oxa-2-azatricyclo[17.3.1.0^{6,8}]tricosa-1(22),4,11,19-tetraen-10-yl carbamate

Traditional Name

(4Z,6R,8S,9R,10S,11Z,13S,14R,15S,17R)-14-hydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-3,21,23-trioxo-7-oxa-2-azatricyclo[17.3.1.0^{6,8}]tricosa-1(22),4,11,19-tetraen-10-yl carbamate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2=C(OC([H])([H])[H])C(=O)C([H])=C(N([H])C(=O)\C(=C([H])/[C@@]3([H])O[C@]3([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C([H])=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])C2=O

InChI Identifier

InChI=1S/C28H38N2O10/c1-13-9-16-23(33)17(12-18(31)24(16)37-5)30-27(34)15(3)11-21-26(39-21)25(38-6)19(40-28(29)35)8-7-14(2)22(32)20(10-13)36-4/h7-8,11-14,19-22,25-26,32H,9-10H2,1-6H3,(H2,29,35)(H,30,34)/b8-7-,15-11-/t13-,14+,19+,20+,21-,22-,25-,26+/m1/s1

InChI Key

JXBCAJRZOVBHLP-SCURZGFDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	JEOL database	Buchanan, G. O., et al, J. Nat. Prod. 68, 607 (2005)

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	1.49	ALOGPS
logP	1.28	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	176.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	146.49 m³·mol⁻¹	ChemAxon
Polarizability	56.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Buchanan, G. O., et al. (2005). Buchanan, G. O., et al, J. Nat. Prod. 68, 607 (2005). J. Nat. Prod..

Showing NP-Card for 4,5-epoxy-8-demethylgeldanamycin (NP0028116)

MOL for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

3D MOL for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

3D SDF for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

3D-SDF for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

PDB for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

3D PDB for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

SMILES for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

INCHI for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

Structure for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)

3D Structure for NP0028116 (4,5-epoxy-8-demethylgeldanamycin)