NP-MRD: Showing NP-Card for chevalone B (NP0040576)

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Record Information

Version

2.0

Created at

2021-06-20 22:42:23 UTC

Updated at

2021-06-30 00:14:34 UTC

NP-MRD ID

NP0040576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chevalone B

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Docosa-4(9),7-dien-18-yl acetate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. chevalone B is found in Eurotium chevalieri. chevalone B was first documented in 2011 (Kanokmedhakul, K., et al.). Based on a literature review very few articles have been published on (1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Docosa-4(9),7-dien-18-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100423D          

 73 77  0  0  0  0            999 V2000
   -2.6442   -7.3411   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -6.5217   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -6.9862   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -5.2012   -2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -4.2749   -1.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0848   -3.9649   -2.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9924   -2.9281   -1.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2824   -1.5897   -1.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -0.8371   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.9428   -0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7081   -0.6734   -0.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7762    0.1612    0.8520 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5720    0.5569    0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2777    1.6645   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.0666    1.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0578    2.2393    2.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1178    2.6662    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.2717    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    2.6474    4.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    3.4182    5.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    3.8754    6.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    3.8697    5.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    3.5284    4.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    3.9200    4.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.4958    2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.3290    0.8485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2515    2.5721   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    0.0812    0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6407   -0.4526   -0.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2211   -0.7396   -0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809   -3.0029   -1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0484   -3.4422   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -2.4720   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -7.0717   -4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -7.1819   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -8.4009   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -4.7405   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -4.8860   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -3.6557   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.7433   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -3.3755   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.5078   -3.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.1303   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -0.2879   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.4495    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.0668   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.9384    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.0588    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.4170    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    2.6565   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.7099   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.5341   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.2273    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.9192    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.1044    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    2.2937    3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    3.5184    7.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.5044    5.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    4.9690    6.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    2.7871   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    3.4710    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    2.4577   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.2863   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.7170    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -1.3701   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.2472   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.4106    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.7440    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -4.2941   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -2.6416    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -3.1716   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -2.3343   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.5194   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 30  1  0  0  0  0
 13 30  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  6  0  0  0
 26 15  1  0  0  0  0
 12 13  1  0  0  0  0
 31 10  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
 26 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 25  1  0  0  0  0
 18 17  2  0  0  0  0
 13 15  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  1  6  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 17 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 19  2  0  0  0  0
 31 32  1  1  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
 23 24  2  0  0  0  0
 31 33  1  0  0  0  0
 10 45  1  1  0  0  0
  5 31  1  0  0  0  0
 30 67  1  1  0  0  0
 15 53  1  1  0  0  0
 13 14  1  6  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  1  0  0  0  0
  2  3  2  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 37  1  1  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   -2.6442   -7.3411   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -6.5217   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -6.9862   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -5.2012   -2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -4.2749   -1.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0848   -3.9649   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -2.9281   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.5897   -1.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -0.8371   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.9428   -0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7081   -0.6734   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    0.1612    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.5569    0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2777    1.6645   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.0666    1.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0578    2.2393    2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.6662    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.2717    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    2.6474    4.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    3.4182    5.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    3.8754    6.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    3.8697    5.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    3.5284    4.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    3.9200    4.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.4958    2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.3290    0.8485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2515    2.5721   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    0.0812    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -0.4526   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.7396   -0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809   -3.0029   -1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0484   -3.4422   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -2.4720   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -7.0717   -4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -7.1819   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -8.4009   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -4.7405   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -4.8860   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -3.6557   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.7433   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -3.3755   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.5078   -3.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.1303   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -0.2879   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.4495    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.0668   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.9384    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.0588    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.4170    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    2.6565   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.7099   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.5341   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.2273    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.9192    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.1044    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    2.2937    3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    3.5184    7.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.5044    5.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    4.9690    6.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    2.7871   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    3.4710    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    2.4577   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.2863   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.7170    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -1.3701   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.2472   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.4106    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.7440    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -4.2941   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -2.6416    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -3.1716   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -2.3343   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.5194   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 30  1  0
 13 30  1  0
 11 12  1  0
 26 27  1  6
 26 15  1  0
 12 13  1  0
 31 10  1  0
  8  7  1  0
  8 10  1  0
 26 25  1  0
 15 16  1  0
 16 17  1  0
 18 25  1  0
 18 17  2  0
 13 15  1  0
 26 28  1  0
 28 29  1  0
  8  9  1  6
  6  5  1  0
 18 19  1  0
 17 23  1  0
 23 22  1  0
 22 20  1  0
 20 19  2  0
 31 32  1  1
 20 21  1  0
  6  7  1  0
 23 24  2  0
 31 33  1  0
 10 45  1  1
  5 31  1  0
 30 67  1  1
 15 53  1  1
 13 14  1  6
  5  4  1  0
  4  2  1  0
 10 11  1  0
  2  1  1  0
 29 30  1  0
  2  3  2  0
  6 38  1  0
  6 39  1  0
  5 37  1  1
  7 40  1  0
  7 41  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END


  Mrv1652306212100423D          

 73 77  0  0  0  0            999 V2000
   -2.6442   -7.3411   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -6.5217   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -6.9862   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -5.2012   -2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -4.2749   -1.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0848   -3.9649   -2.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9924   -2.9281   -1.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2824   -1.5897   -1.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -0.8371   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.9428   -0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7081   -0.6734   -0.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7762    0.1612    0.8520 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5720    0.5569    0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2777    1.6645   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.0666    1.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0578    2.2393    2.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1178    2.6662    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.2717    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    2.6474    4.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    3.4182    5.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    3.8754    6.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    3.8697    5.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    3.5284    4.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    3.9200    4.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.4958    2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.3290    0.8485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2515    2.5721   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    0.0812    0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6407   -0.4526   -0.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2211   -0.7396   -0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809   -3.0029   -1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0484   -3.4422   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -2.4720   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -7.0717   -4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -7.1819   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -8.4009   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -4.7405   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -4.8860   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -3.6557   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.7433   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -3.3755   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.5078   -3.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.1303   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -0.2879   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.4495    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.0668   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.9384    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.0588    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.4170    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    2.6565   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.7099   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.5341   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.2273    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.9192    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.1044    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    2.2937    3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    3.5184    7.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.5044    5.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    4.9690    6.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    2.7871   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    3.4710    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    2.4577   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.2863   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.7170    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -1.3701   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.2472   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.4106    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.7440    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -4.2941   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -2.6416    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -3.1716   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -2.3343   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.5194   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 30  1  0  0  0  0
 13 30  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  6  0  0  0
 26 15  1  0  0  0  0
 12 13  1  0  0  0  0
 31 10  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
 26 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 25  1  0  0  0  0
 18 17  2  0  0  0  0
 13 15  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  1  6  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 17 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 19  2  0  0  0  0
 31 32  1  1  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
 23 24  2  0  0  0  0
 31 33  1  0  0  0  0
 10 45  1  1  0  0  0
  5 31  1  0  0  0  0
 30 67  1  1  0  0  0
 15 53  1  1  0  0  0
 13 14  1  6  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  1  0  0  0  0
  2  3  2  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 37  1  1  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 11 46  1  0  0  0  0
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 28 63  1  0  0  0  0
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 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC(=O)C2=C1O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]1([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O5/c1-16-14-19-18(24(30)31-16)15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-19/h14,20-23H,8-13,15H2,1-7H3/t20-,21+,22-,23-,26-,27+,28-/m0/s1

> <INCHI_KEY>
IRSLQXSSQAASGV-GPTGPEQGSA-N

> <FORMULA>
C28H40O5

> <MOLECULAR_WEIGHT>
456.623

> <EXACT_MASS>
456.287574388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.9364093120461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),7-dien-18-yl acetate

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.990359026666666

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.878942200913076

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
128.27089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),7-dien-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   -2.6442   -7.3411   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -6.5217   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -6.9862   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -5.2012   -2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -4.2749   -1.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0848   -3.9649   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -2.9281   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.5897   -1.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -0.8371   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.9428   -0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7081   -0.6734   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    0.1612    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.5569    0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2777    1.6645   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.0666    1.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0578    2.2393    2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.6662    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.2717    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    2.6474    4.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    3.4182    5.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    3.8754    6.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    3.8697    5.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    3.5284    4.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    3.9200    4.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.4958    2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.3290    0.8485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2515    2.5721   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    0.0812    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -0.4526   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.7396   -0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809   -3.0029   -1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0484   -3.4422   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -2.4720   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -7.0717   -4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -7.1819   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -8.4009   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -4.7405   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -4.8860   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -3.6557   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.7433   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -3.3755   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.5078   -3.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.1303   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -0.2879   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.4495    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.0668   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.9384    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.0588    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.4170    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    2.6565   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.7099   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.5341   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.2273    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.9192    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.1044    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    2.2937    3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    3.5184    7.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.5044    5.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    4.9690    6.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    2.7871   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    3.4710    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    2.4577   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.2863   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.7170    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -1.3701   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.2472   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.4106    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.7440    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -4.2941   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -2.6416    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -3.1716   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -2.3343   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.5194   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 30  1  0
 13 30  1  0
 11 12  1  0
 26 27  1  6
 26 15  1  0
 12 13  1  0
 31 10  1  0
  8  7  1  0
  8 10  1  0
 26 25  1  0
 15 16  1  0
 16 17  1  0
 18 25  1  0
 18 17  2  0
 13 15  1  0
 26 28  1  0
 28 29  1  0
  8  9  1  6
  6  5  1  0
 18 19  1  0
 17 23  1  0
 23 22  1  0
 22 20  1  0
 20 19  2  0
 31 32  1  1
 20 21  1  0
  6  7  1  0
 23 24  2  0
 31 33  1  0
 10 45  1  1
  5 31  1  0
 30 67  1  1
 15 53  1  1
 13 14  1  6
  5  4  1  0
  4  2  1  0
 10 11  1  0
  2  1  1  0
 29 30  1  0
  2  3  2  0
  6 38  1  0
  6 39  1  0
  5 37  1  1
  7 40  1  0
  7 41  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 32 68  1  0
 32 69  1  0
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 33 71  1  0
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 33 73  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.644  -7.341  -2.981  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.683  -6.522  -2.175  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.767  -6.986  -1.513  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.988  -5.201  -2.297  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.152  -4.275  -1.570  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.085  -3.965  -2.412  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.992  -2.928  -1.754  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.282  -1.590  -1.390  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.004  -0.837  -2.711  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.012  -1.943  -0.563  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.708  -0.673  -0.034  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.776   0.161   0.852  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.572   0.557   0.190  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.278   1.665  -0.849  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.562   1.067   1.311  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.058   2.239   2.178  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.118   2.666   3.147  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.393   2.272   3.032  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.376   2.647   4.004  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.019   3.418   5.037  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.948   3.875   6.112  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.686   3.870   5.186  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.715   3.528   4.282  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.558   3.920   4.400  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.885   1.496   2.009  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.025   1.329   0.849  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.252   2.572  -0.032  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.563   0.081   0.123  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.641  -0.453  -0.975  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.221  -0.740  -0.432  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.981  -3.003  -1.207  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.048  -3.442  -0.165  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.772  -2.472  -2.421  0.00  0.00           C+0
HETATM   34  H   UNK     0      -2.566  -7.072  -4.037  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.663  -7.182  -2.617  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.397  -8.401  -2.872  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.825  -4.740  -0.629  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.661  -4.886  -2.567  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.209  -3.656  -3.421  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.833  -2.743  -2.433  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.418  -3.376  -0.846  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.246  -1.508  -3.535  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.822  -0.130  -2.634  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.884  -0.288  -3.058  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.639  -2.450   0.344  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.105  -0.067  -0.852  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.571  -0.938   0.585  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.320   1.059   1.172  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.578  -0.417   1.765  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.228   2.656  -0.394  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.019   1.710  -1.647  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.690   1.534  -1.338  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.640   0.227   2.026  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.169   1.919   2.734  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.770   3.104   1.574  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.394   2.294   3.877  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.603   3.518   7.088  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.967   3.504   5.958  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.987   4.969   6.138  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.325   2.787  -0.112  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.800   3.471   0.398  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.875   2.458  -1.048  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.556   0.286  -0.297  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.730  -0.717   0.860  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.100  -1.370  -1.356  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.620   0.247  -1.814  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.395  -1.411   0.426  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.581  -3.744   0.779  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.636  -4.294  -0.526  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.763  -2.642   0.051  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.565  -3.172  -2.711  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.152  -2.334  -3.306  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.262  -1.519  -2.198  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   31    4   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7    8    6   40   41                                             
CONECT    8   30    7   10    9                                             
CONECT    9    8   42   43   44                                             
CONECT   10   31    8   45   11                                             
CONECT   11   12   10   46   47                                             
CONECT   12   11   13   48   49                                             
CONECT   13   30   12   15   14                                             
CONECT   14   13   50   51   52                                             
CONECT   15   26   16   13   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   16   18   23                                                  
CONECT   18   25   17   19                                                  
CONECT   19   18   20   56                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   23   20                                                       
CONECT   23   17   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   18                                                       
CONECT   26   27   15   25   28                                             
CONECT   27   26   60   61   62                                             
CONECT   28   26   29   63   64                                             
CONECT   29   28   30   65   66                                             
CONECT   30    8   13   67   29                                             
CONECT   31   10   32   33    5                                             
CONECT   32   31   68   69   70                                             
CONECT   33   31   71   72   73                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
   -2.6442   -7.3411   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -6.5217   -2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -6.9862   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -5.2012   -2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -4.2749   -1.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0848   -3.9649   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -2.9281   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.5897   -1.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -0.8371   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.9428   -0.5625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7081   -0.6734   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    0.1612    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.5569    0.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2777    1.6645   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.0666    1.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0578    2.2393    2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.6662    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.2717    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    2.6474    4.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    3.4182    5.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    3.8754    6.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    3.8697    5.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    3.5284    4.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    3.9200    4.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.4958    2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.3290    0.8485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2515    2.5721   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    0.0812    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -0.4526   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.7396   -0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809   -3.0029   -1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0484   -3.4422   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -2.4720   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -7.0717   -4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -7.1819   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -8.4009   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -4.7405   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -4.8860   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -3.6557   -3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.7433   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -3.3755   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.5078   -3.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.1303   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -0.2879   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.4495    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.0668   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.9384    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.0588    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.4170    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276    2.6565   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.7099   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.5341   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.2273    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.9192    2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.1044    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    2.2937    3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    3.5184    7.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.5044    5.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    4.9690    6.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    2.7871   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    3.4710    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    2.4577   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.2863   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.7170    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -1.3701   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.2472   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.4106    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.7440    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -4.2941   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -2.6416    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -3.1716   -2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -2.3343   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -1.5194   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 30  1  0
 13 30  1  0
 11 12  1  0
 26 27  1  6
 26 15  1  0
 12 13  1  0
 31 10  1  0
  8  7  1  0
  8 10  1  0
 26 25  1  0
 15 16  1  0
 16 17  1  0
 18 25  1  0
 18 17  2  0
 13 15  1  0
 26 28  1  0
 28 29  1  0
  8  9  1  6
  6  5  1  0
 18 19  1  0
 17 23  1  0
 23 22  1  0
 22 20  1  0
 20 19  2  0
 31 32  1  1
 20 21  1  0
  6  7  1  0
 23 24  2  0
 31 33  1  0
 10 45  1  1
  5 31  1  0
 30 67  1  1
 15 53  1  1
 13 14  1  6
  5  4  1  0
  4  2  1  0
 10 11  1  0
  2  1  1  0
 29 30  1  0
  2  3  2  0
  6 38  1  0
  6 39  1  0
  5 37  1  1
  7 40  1  0
  7 41  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-Hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.0,.0,.0,]docosa-4(9),7-dien-18-yl acetic acid	Generator

Chemical Formula

C₂₈H₄₀O₅

Average Mass

456.6230 Da

Monoisotopic Mass

456.28757 Da

IUPAC Name

(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),7-dien-18-yl acetate

Traditional Name

(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),7-dien-18-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C(OC(=O)C2=C1O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]1([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O5/c1-16-14-19-18(24(30)31-16)15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-19/h14,20-23H,8-13,15H2,1-7H3/t20-,21+,22-,23-,26-,27+,28-/m0/s1

InChI Key

IRSLQXSSQAASGV-GPTGPEQGSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus chevalieri	JEOL database	Kanokmedhakul, K., et al, Tetrahedron, 67, 5461 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Alkyl aryl ether
Pyranone
Pyran
Heteroaromatic compound
Vinylogous ester
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.76	ALOGPS
logP	4.99	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	128.27 m³·mol⁻¹	ChemAxon
Polarizability	52.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68004052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53475642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kanokmedhakul, K., et al. (2011). Kanokmedhakul, K., et al, Tetrahedron, 67, 5461 (2011). Tetrahedron.

Showing NP-Card for chevalone B (NP0040576)

MOL for NP0040576 (chevalone B)

3D MOL for NP0040576 (chevalone B)

3D SDF for NP0040576 (chevalone B)

3D-SDF for NP0040576 (chevalone B)

PDB for NP0040576 (chevalone B)

3D PDB for NP0040576 (chevalone B)

SMILES for NP0040576 (chevalone B)

INCHI for NP0040576 (chevalone B)

Structure for NP0040576 (chevalone B)

3D Structure for NP0040576 (chevalone B)