NP-MRD: Showing NP-Card for 6,7-O-isopropylidene chagosensine (NP0026695)

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Record Information

Version

2.0

Created at

2021-06-19 18:31:11 UTC

Updated at

2021-06-29 23:52:23 UTC

NP-MRD ID

NP0026695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7-O-isopropylidene chagosensine

Provided By

JEOL Database JEOL Logo

Description

6,7-O-isopropylidene chagosensine is found in Leucetta chagosensis. 6,7-O-isopropylidene chagosensine was first documented in 2003 (Rezanka, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120313D          

 78 81  0  0  0  0            999 V2000
    5.6839    1.8382   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    0.6940   -2.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.4780   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.5870   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -1.6053   -2.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4346   -2.9038   -2.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6612   -3.6244   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -2.6735   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -2.7423    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.4712    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0565   -3.6112    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.2190    1.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339   -1.0777    2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.2998    2.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0146    1.0677    2.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5229    0.1101    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5989    0.1318    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    1.2253   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    2.0152   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.3745   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7709    1.3460   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.2570   -0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4222    0.0455   -2.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0774    0.2482   -2.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5476    0.5769   -3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    0.5738   -0.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9978   -0.3919   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -0.3434   -0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5303   -1.7699    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810    0.3775   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.3792    0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.5052    0.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0118    1.7170    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    1.7388    2.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.5739    3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.1519    4.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.3121    5.2304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.8048    4.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1397    0.5765    5.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    2.7320   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    1.8288   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.8772   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.2420   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.8085   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -3.5825   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -4.5935   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951   -3.8169   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -3.0512   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -2.4250   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -2.9898    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -2.4015    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -3.3359    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -1.3583    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.3329    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    1.1812    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.0569    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.3015    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    2.3633   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.6353   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -0.9425   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.8055   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -0.6717   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.2434   -4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.7349   -3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.4837   -4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.5568   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -2.2786    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.7854    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -2.3565   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    1.4035   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.4422   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472   -0.1227   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.4156    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.6736    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.6992    3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    0.0055    4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.8912    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3928    5.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  1  0  0  0  0
 38 14  1  0  0  0  0
 34 33  2  0  0  0  0
 36 37  1  0  0  0  0
 12 10  1  0  0  0  0
 33 32  1  0  0  0  0
 10  9  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  2  0  0  0  0
 32 26  1  0  0  0  0
  8  6  1  0  0  0  0
 38 39  1  0  0  0  0
  6  5  1  0  0  0  0
 26 22  1  0  0  0  0
  5  3  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
 38 36  1  0  0  0  0
 18 19  2  0  0  0  0
 16 12  1  0  0  0  0
 24 25  1  0  0  0  0
 32 31  1  0  0  0  0
 36 35  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  1  0  0  0  0
 22 21  1  0  0  0  0
 31 28  1  0  0  0  0
 27 28  1  0  0  0  0
 12 13  1  0  0  0  0
 28 29  1  1  0  0  0
 20 18  1  0  0  0  0
 28 30  1  0  0  0  0
 35 34  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 12 53  1  1  0  0  0
 38 77  1  6  0  0  0
 39 78  1  0  0  0  0
 35 76  1  0  0  0  0
 34 75  1  0  0  0  0
 33 74  1  0  0  0  0
 32 73  1  1  0  0  0
 26 66  1  6  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  1  0  0  0
 20 58  1  6  0  0  0
 16 57  1  6  0  0  0
 10 51  1  6  0  0  0
  9 50  1  0  0  0  0
  8 49  1  0  0  0  0
  6 45  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 25 63  1  0  0  0  0
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 25 65  1  0  0  0  0
 11 52  1  0  0  0  0
  7 46  1  0  0  0  0
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 29 67  1  0  0  0  0
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  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    5.6839    1.8382   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    0.6940   -2.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.4780   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.5870   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -1.6053   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -2.9038   -2.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6612   -3.6244   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -2.6735   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -2.7423    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.4712    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0565   -3.6112    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.2190    1.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339   -1.0777    2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.2998    2.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0146    1.0677    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.1101    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5989    0.1318    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    1.2253   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    2.0152   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.3745   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7709    1.3460   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.2570   -0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0774    0.2482   -2.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5476    0.5769   -3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5303   -1.7699    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1293    0.1519    4.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.3121    5.2304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.8048    4.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1397    0.5765    5.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    2.7320   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    1.8288   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.8772   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.2420   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0340   -3.5825   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -4.5935   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951   -3.8169   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0673    1.4837   -4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.5568   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -2.2786    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.7854    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -2.3565   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    1.4035   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.4422   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472   -0.1227   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.4156    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.6736    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.6992    3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    0.0055    4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.8912    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3928    5.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 14 13  1  0
 16 17  1  0
 38 14  1  0
 34 33  2  0
 36 37  1  0
 12 10  1  0
 33 32  1  0
 10  9  1  0
 14 15  1  0
  9  8  2  0
 32 26  1  0
  8  6  1  0
 38 39  1  0
  6  5  1  0
 26 22  1  0
  5  3  1  0
 22 23  1  0
  3  2  1  0
 15 16  1  0
  3  4  2  0
 38 36  1  0
 18 19  2  0
 16 12  1  0
 24 25  1  0
 32 31  1  0
 36 35  2  0
 10 11  1  0
 23 24  1  0
 24 20  1  0
  6  7  1  0
 26 27  1  0
 22 21  1  0
 31 28  1  0
 27 28  1  0
 12 13  1  0
 28 29  1  1
 20 18  1  0
 28 30  1  0
 35 34  1  0
  2  1  1  0
 20 21  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 12 53  1  1
 38 77  1  6
 39 78  1  0
 35 76  1  0
 34 75  1  0
 33 74  1  0
 32 73  1  1
 26 66  1  6
 22 59  1  1
 23 60  1  0
 23 61  1  0
 24 62  1  1
 20 58  1  6
 16 57  1  6
 10 51  1  6
  9 50  1  0
  8 49  1  0
  6 45  1  6
  5 43  1  0
  5 44  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 11 52  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306192120313D          

 78 81  0  0  0  0            999 V2000
    5.6839    1.8382   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    0.6940   -2.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.4780   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.5870   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -1.6053   -2.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4346   -2.9038   -2.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6612   -3.6244   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -2.6735   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -2.7423    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.4712    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0565   -3.6112    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.2190    1.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339   -1.0777    2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.2998    2.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0146    1.0677    2.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5229    0.1101    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5989    0.1318    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    1.2253   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    2.0152   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.3745   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7709    1.3460   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.2570   -0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4222    0.0455   -2.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0774    0.2482   -2.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5476    0.5769   -3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    0.5738   -0.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9978   -0.3919   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -0.3434   -0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5303   -1.7699    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810    0.3775   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.3792    0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.5052    0.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0118    1.7170    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    1.7388    2.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.5739    3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.1519    4.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.3121    5.2304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.8048    4.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1397    0.5765    5.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    2.7320   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    1.8288   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.8772   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.2420   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.8085   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -3.5825   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -4.5935   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951   -3.8169   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -3.0512   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -2.4250   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -2.9898    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -2.4015    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -3.3359    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -1.3583    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.3329    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    1.1812    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.0569    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.3015    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    2.3633   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.6353   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -0.9425   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.8055   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -0.6717   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.2434   -4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.7349   -3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.4837   -4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.5568   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -2.2786    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.7854    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -2.3565   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    1.4035   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.4422   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472   -0.1227   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.4156    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.6736    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.6992    3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    0.0055    4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.8912    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3928    5.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  1  0  0  0  0
 38 14  1  0  0  0  0
 34 33  2  0  0  0  0
 36 37  1  0  0  0  0
 12 10  1  0  0  0  0
 33 32  1  0  0  0  0
 10  9  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  2  0  0  0  0
 32 26  1  0  0  0  0
  8  6  1  0  0  0  0
 38 39  1  0  0  0  0
  6  5  1  0  0  0  0
 26 22  1  0  0  0  0
  5  3  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
 38 36  1  0  0  0  0
 18 19  2  0  0  0  0
 16 12  1  0  0  0  0
 24 25  1  0  0  0  0
 32 31  1  0  0  0  0
 36 35  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  1  0  0  0  0
 22 21  1  0  0  0  0
 31 28  1  0  0  0  0
 27 28  1  0  0  0  0
 12 13  1  0  0  0  0
 28 29  1  1  0  0  0
 20 18  1  0  0  0  0
 28 30  1  0  0  0  0
 35 34  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 12 53  1  1  0  0  0
 38 77  1  6  0  0  0
 39 78  1  0  0  0  0
 35 76  1  0  0  0  0
 34 75  1  0  0  0  0
 33 74  1  0  0  0  0
 32 73  1  1  0  0  0
 26 66  1  6  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  1  0  0  0
 20 58  1  6  0  0  0
 16 57  1  6  0  0  0
 10 51  1  6  0  0  0
  9 50  1  0  0  0  0
  8 49  1  0  0  0  0
  6 45  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 11 52  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]1([H])OC(=O)[C@]1([H])O[C@]([H])(C([H])([H])[C@@]1([H])C([H])([H])[H])[C@@]1([H])OC(O[C@]1([H])\C([H])=C(\[H])/C(/[H])=C(Cl)\[C@@]2([H])O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO10/c1-14(11-22(31)34-5)9-10-17(30)25-21-13-19(35-25)23(32)16(29)7-6-8-18-26(39-28(3,4)38-18)20-12-15(2)24(36-20)27(33)37-21/h6-10,14-15,17-21,23-26,30,32H,11-13H2,1-5H3/b8-6-,10-9+,16-7+/t14-,15+,17+,18+,19+,20+,21-,23+,24+,25-,26-/m0/s1

> <INCHI_KEY>
PGLNZYMXIFKRHC-FSXNGVOYSA-N

> <FORMULA>
C28H39ClO10

> <MOLECULAR_WEIGHT>
571.06

> <EXACT_MASS>
570.2231752

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.09531246558777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,4E,6R)-6-[(1R,2R,6R,7Z,9E,11S,12R,14S,15S,18R,19R)-10-chloro-11-hydroxy-4,4,19-trimethyl-17-oxo-3,5,13,16,21-pentaoxatetracyclo[16.2.1.1^{12,15}.0^{2,6}]docosa-7,9-dien-14-yl]-6-hydroxy-3-methylhex-4-enoate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.232128832666665

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.793183566671534

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.745295948247648

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3466889578806622

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
142.70750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,4E,6R)-6-[(1R,2R,6R,7Z,9E,11S,12R,14S,15S,18R,19R)-10-chloro-11-hydroxy-4,4,19-trimethyl-17-oxo-3,5,13,16,21-pentaoxatetracyclo[16.2.1.1^{12,15}.0^{2,6}]docosa-7,9-dien-14-yl]-6-hydroxy-3-methylhex-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    5.6839    1.8382   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    0.6940   -2.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.4780   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.5870   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -1.6053   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -2.9038   -2.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6612   -3.6244   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -2.6735   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -2.7423    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.4712    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0565   -3.6112    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.2190    1.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339   -1.0777    2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.2998    2.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0146    1.0677    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.1101    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5989    0.1318    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    1.2253   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    2.0152   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.3745   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7709    1.3460   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.2570   -0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4222    0.0455   -2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.2482   -2.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5476    0.5769   -3.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    0.5738   -0.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9978   -0.3919   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -0.3434   -0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5303   -1.7699    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810    0.3775   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    0.3792    0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    0.5052    0.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0118    1.7170    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    1.7388    2.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.5739    3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.1519    4.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.3121    5.2304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.8048    4.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1397    0.5765    5.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    2.7320   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    1.8288   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.8772   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.2420   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -1.8085   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -3.5825   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -4.5935   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951   -3.8169   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -3.0512   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -2.4250   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -2.9898    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -2.4015    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -3.3359    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -1.3583    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.3329    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    1.1812    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.0569    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.3015    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    2.3633   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.6353   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -0.9425   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.8055   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -0.6717   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.2434   -4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.7349   -3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    1.4837   -4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.5568   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -2.2786    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -1.7854    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -2.3565   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    1.4035   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.4422   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472   -0.1227   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -0.4156    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    2.6736    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.6992    3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    0.0055    4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.8912    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3928    5.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 14 13  1  0
 16 17  1  0
 38 14  1  0
 34 33  2  0
 36 37  1  0
 12 10  1  0
 33 32  1  0
 10  9  1  0
 14 15  1  0
  9  8  2  0
 32 26  1  0
  8  6  1  0
 38 39  1  0
  6  5  1  0
 26 22  1  0
  5  3  1  0
 22 23  1  0
  3  2  1  0
 15 16  1  0
  3  4  2  0
 38 36  1  0
 18 19  2  0
 16 12  1  0
 24 25  1  0
 32 31  1  0
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 10 11  1  0
 23 24  1  0
 24 20  1  0
  6  7  1  0
 26 27  1  0
 22 21  1  0
 31 28  1  0
 27 28  1  0
 12 13  1  0
 28 29  1  1
 20 18  1  0
 28 30  1  0
 35 34  1  0
  2  1  1  0
 20 21  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 12 53  1  1
 38 77  1  6
 39 78  1  0
 35 76  1  0
 34 75  1  0
 33 74  1  0
 32 73  1  1
 26 66  1  6
 22 59  1  1
 23 60  1  0
 23 61  1  0
 24 62  1  1
 20 58  1  6
 16 57  1  6
 10 51  1  6
  9 50  1  0
  8 49  1  0
  6 45  1  6
  5 43  1  0
  5 44  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 11 52  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  1 40  1  0
  1 41  1  0
  1 42  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       5.684   1.838  -2.010  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.234   0.694  -2.739  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.303  -0.478  -2.042  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.724  -0.587  -0.900  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.815  -1.605  -2.931  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.435  -2.904  -2.200  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.661  -3.624  -1.627  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.290  -2.674  -1.235  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.346  -2.742   0.106  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.186  -2.471   1.014  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.057  -3.611   1.870  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.389  -1.219   1.883  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.234  -1.078   2.769  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.793   0.300   2.683  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.015   1.068   2.193  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.523   0.110   1.128  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.599   0.132   0.020  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.644   1.225  -0.791  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.576   2.015  -0.855  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.324   1.375  -1.542  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.771   1.346  -0.594  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.644   0.257  -0.940  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.422   0.046  -2.431  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.077   0.248  -2.543  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.548   0.577  -3.950  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.088   0.574  -0.565  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.998  -0.392  -1.112  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.141  -0.343  -0.243  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.530  -1.770   0.123  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.281   0.378  -0.950  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.813   0.379   0.952  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.384   0.505   0.932  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.012   1.717   1.735  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.512   1.739   2.982  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.316   0.574   3.814  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.129   0.152   4.288  0.00  0.00           C+0
HETATM   37 Cl   UNK     0      -1.099  -1.312   5.230  0.00  0.00          Cl+0
HETATM   38  C   UNK     0       0.211   0.805   4.011  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.140   0.577   5.074  0.00  0.00           O+0
HETATM   40  H   UNK     0       5.373   2.732  -2.558  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.776   1.829  -1.948  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.245   1.877  -1.009  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.933  -1.242  -3.474  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.600  -1.809  -3.669  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.034  -3.583  -2.967  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.377  -4.593  -1.202  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.395  -3.817  -2.418  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.163  -3.051  -0.843  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.338  -2.425  -1.701  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.281  -2.990   0.604  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.244  -2.401   0.459  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.433  -3.336   2.570  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.245  -1.358   2.557  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.009   0.333   1.916  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.763   1.181   2.986  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.738   2.057   1.817  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.544   0.302   0.786  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.305   2.363  -2.014  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.302  -0.635  -0.399  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.746  -0.943  -2.771  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.957   0.806  -3.014  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.582  -0.672  -2.222  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.313  -0.243  -4.636  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.631   0.735  -3.968  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.067   1.484  -4.333  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.372   1.557  -0.966  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.700  -2.279   0.625  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.382  -1.785   0.811  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.776  -2.357  -0.769  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.990   1.403  -1.203  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.168   0.442  -0.311  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.547  -0.123  -1.887  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.972  -0.416   1.362  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.166   2.674   1.239  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.276   2.699   3.439  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.219   0.006   4.035  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.079   1.891   3.954  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.254  -0.393   5.110  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   43   44                                             
CONECT    6    8    5    7   45                                             
CONECT    7    6   46   47   48                                             
CONECT    8    9    6   49                                                  
CONECT    9   10    8   50                                                  
CONECT   10   12    9   11   51                                             
CONECT   11   10   52                                                       
CONECT   12   10   16   13   53                                             
CONECT   13   14   12                                                       
CONECT   14   13   38   15   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   17   15   12   57                                             
CONECT   17   18   16                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   24   18   21   58                                             
CONECT   21   22   20                                                       
CONECT   22   26   23   21   59                                             
CONECT   23   22   24   60   61                                             
CONECT   24   25   23   20   62                                             
CONECT   25   24   63   64   65                                             
CONECT   26   32   22   27   66                                             
CONECT   27   26   28                                                       
CONECT   28   31   27   29   30                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   70   71   72                                             
CONECT   31   32   28                                                       
CONECT   32   33   26   31   73                                             
CONECT   33   34   32   74                                                  
CONECT   34   33   35   75                                                  
CONECT   35   36   34   76                                                  
CONECT   36   37   38   35                                                  
CONECT   37   36                                                            
CONECT   38   14   39   36   77                                             
CONECT   39   38   78                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    5.6839    1.8382   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    0.6940   -2.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.4780   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.5870   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -1.6053   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -2.9038   -2.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6612   -3.6244   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -2.6735   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -2.7423    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.4712    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0565   -3.6112    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.2190    1.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339   -1.0777    2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.2998    2.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0146    1.0677    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.1101    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5989    0.1318    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    1.2253   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    2.0152   -0.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.3745   -1.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7709    1.3460   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.2570   -0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4222    0.0455   -2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.2482   -2.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5476    0.5769   -3.9501 C   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

C₂₈H₃₉ClO₁₀

Average Mass

571.0600 Da

Monoisotopic Mass

570.22318 Da

IUPAC Name

methyl (3R,4E,6R)-6-[(1R,2R,6R,7Z,9E,11S,12R,14S,15S,18R,19R)-10-chloro-11-hydroxy-4,4,19-trimethyl-17-oxo-3,5,13,16,21-pentaoxatetracyclo[16.2.1.1^{12,15}.0^{2,6}]docosa-7,9-dien-14-yl]-6-hydroxy-3-methylhex-4-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]1([H])OC(=O)[C@]1([H])O[C@]([H])(C([H])([H])[C@@]1([H])C([H])([H])[H])[C@@]1([H])OC(O[C@]1([H])\C([H])=C(\[H])/C(/[H])=C(Cl)\[C@@]2([H])O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H39ClO10/c1-14(11-22(31)34-5)9-10-17(30)25-21-13-19(35-25)23(32)16(29)7-6-8-18-26(39-28(3,4)38-18)20-12-15(2)24(36-20)27(33)37-21/h6-10,14-15,17-21,23-26,30,32H,11-13H2,1-5H3/b8-6-,10-9+,16-7+/t14-,15+,17+,18+,19+,20+,21-,23+,24+,25-,26-/m0/s1

InChI Key

PGLNZYMXIFKRHC-FSXNGVOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N : CD₃OD (1:1 v/v), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N : CD₃OD (1:1 v/v), 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
Leucetta chagosensis	JEOL database	Rezanka, T., et al, Eur. J. Org. Chem. 2003, 4073

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	2.69	ALOGPS
logP	2.23	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.71 m³·mol⁻¹	ChemAxon
Polarizability	58.1 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

Not Available

References

General References

Rezanka, T., et al. (2003). Rezanka, T., et al, Eur. J. Org. Chem. 2003, 4073. Eur. J. Org. Chem..

Showing NP-Card for 6,7-O-isopropylidene chagosensine (NP0026695)

MOL for NP0026695 (6,7-O-isopropylidene chagosensine)

3D MOL for NP0026695 (6,7-O-isopropylidene chagosensine)

3D SDF for NP0026695 (6,7-O-isopropylidene chagosensine)

3D-SDF for NP0026695 (6,7-O-isopropylidene chagosensine)

PDB for NP0026695 (6,7-O-isopropylidene chagosensine)

3D PDB for NP0026695 (6,7-O-isopropylidene chagosensine)

SMILES for NP0026695 (6,7-O-isopropylidene chagosensine)

INCHI for NP0026695 (6,7-O-isopropylidene chagosensine)

Structure for NP0026695 (6,7-O-isopropylidene chagosensine)

3D Structure for NP0026695 (6,7-O-isopropylidene chagosensine)