NP-MRD: Showing NP-Card for 2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate (NP0194846)

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Record Information

Version

2.0

Created at

2022-09-04 12:35:47 UTC

Updated at

2022-09-04 12:35:47 UTC

NP-MRD ID

NP0194846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate

Description

2,12-Dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecane-6-carboxylate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate is found in Parinari campestris. 2,12-Dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecane-6-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513532D          

 48 57  0  0  0  0            999 V2000
    4.4325   -4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990   -3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -3.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -4.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    3.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    4.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    3.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    4.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    3.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478    4.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 31 44  1  0  0  0  0
 26 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

100109  0  0  0  0  0  0  0  0999 V2000
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   -2.9371    1.7006   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8900   -1.2063   -1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.7492   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  1
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 41  1  1
 41 39  1  0
 39 40  2  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 29 30  1  1
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 47 46  1  0
 46 45  1  0
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 44 42  1  0
 42 43  1  6
 46 26  1  0
 26 27  1  6
 26 28  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 22 23  1  1
 22 48  1  0
 48  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
  5  3  1  6
  3  4  2  0
  3  2  1  0
  2  1  2  3
 39 37  1  0
 42 29  1  0
 21 22  1  0
 32 37  1  0
 28 29  1  0
  2 22  1  0
 42 33  1  0
 18  5  1  0
 14  8  1  0
 16  9  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 36 84  1  0
 36 85  1  0
 35 82  1  0
 35 83  1  0
 34 80  1  0
 34 81  1  0
 32 79  1  6
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
 47 97  1  0
 47 98  1  0
 46 96  1  6
 45 94  1  0
 45 95  1  0
 44 92  1  0
 44 93  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 48 99  1  0
 48100  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  6
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1533004171513532D          

 48 57  0  0  0  0            999 V2000
    4.4325   -4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990   -3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -3.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -4.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    3.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    4.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    3.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    4.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    3.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478    4.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 31 44  1  0  0  0  0
 26 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0194846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC3(OC1=O)C2CCC12CC(CCC31C)C(O)(C2)C(=O)OC12CC3(CCC4C5(C)CCCC4(OC5=O)C3(C)CC1)C(=O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O8/c1-23-27(41)36-17-10-26-32(3)12-7-14-40(26,48-29(32)43)34(36,5)18-19-37(23,22-36)46-30(44)38(45)21-35-16-9-25-31(2)11-6-13-39(25,47-28(31)42)33(35,4)15-8-24(38)20-35/h24-26,45H,1,6-22H2,2-5H3

> <INCHI_KEY>
YECCQPBETSFSNY-UHFFFAOYSA-N

> <FORMULA>
C40H52O8

> <MOLECULAR_WEIGHT>
660.848

> <EXACT_MASS>
660.366218634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.16413971087935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
6.589726445333335

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15691230220746

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042366559014456

> <JCHEM_POLAR_SURFACE_AREA>
116.19999999999999

> <JCHEM_REFRACTIVITY>
172.8167

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.274  -7.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.238  -6.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.573  -4.901   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.119  -3.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.748  -3.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.949  -4.140   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.945  -5.680   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.738  -6.637   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.076  -8.139   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.325  -4.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.265  -3.891   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.395  -2.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.785  -1.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.667  -0.614   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.402   0.557   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.748  -0.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.641  -1.937   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.130  -2.579   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.363  -3.501   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.882   1.092   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.542   2.483   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.895  -0.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.567   1.894   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.215   1.157   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.605   3.434   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.291   4.236   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.273   2.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.693   3.210   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.203   4.756   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.318   3.496   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.235   6.040   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.473   7.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.923   7.591   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.026   6.330   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.620   7.427   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.966   8.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.648   6.233   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.975   4.728   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.356   4.046   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.750   4.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.108   6.198   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.160   7.411   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.842   8.792   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.202   5.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.730   6.805   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.929   8.332   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.943   5.714   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.449   6.038   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   18                                             
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    6    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   22                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    6   13   19                                             
CONECT   19   18                                                            
CONECT   20   15   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   13                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   44   47                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   40                                             
CONECT   30   29                                                            
CONECT   31   29   32   44   45                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37   42                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   29   34   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   35   43                                                  
CONECT   43   42                                                            
CONECT   44   31   26                                                       
CONECT   45   31   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   26   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  114    0
END

View in JSmol

Synonyms

Value	Source
2,12-Dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1,.0,.0,]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1,.0,.0,]octadecane-6-carboxylic acid	Generator
2,12-Dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylic acid	Generator

Chemical Formula

C₄₀H₅₂O₈

Average Mass

660.8480 Da

Monoisotopic Mass

660.36622 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC12CCCC3(OC1=O)C2CCC12CC(CCC31C)C(O)(C2)C(=O)OC12CC3(CCC4C5(C)CCCC4(OC5=O)C3(C)CC1)C(=O)C2=C

InChI Identifier

InChI=1S/C40H52O8/c1-23-27(41)36-17-10-26-32(3)12-7-14-40(26,48-29(32)43)34(36,5)18-19-37(23,22-36)46-30(44)38(45)21-35-16-9-25-31(2)11-6-13-39(25,47-28(31)42)33(35,4)15-8-24(38)20-35/h24-26,45H,1,6-22H2,2-5H3

InChI Key

YECCQPBETSFSNY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Parinari campestris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tricarboxylic acid or derivatives
Caprolactone
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Carboxylic acid derivative
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.84	ALOGPS
logP	6.59	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	172.82 m³·mol⁻¹	ChemAxon
Polarizability	71.16 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate (NP0194846)

MOL for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

3D MOL for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

3D SDF for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

3D-SDF for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

PDB for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

3D PDB for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

SMILES for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

INCHI for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

Structure for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)

3D Structure for NP0194846 (2,12-dimethyl-6-methylidene-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-5-yl 6-hydroxy-2,12-dimethyl-17-oxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6-carboxylate)