NP-MRD: Showing NP-Card for (1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde (NP0316434)

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Record Information

Version

2.0

Created at

2022-09-11 15:37:56 UTC

Updated at

2022-09-11 15:37:56 UTC

NP-MRD ID

NP0316434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde

Description

2,6,6-Trimethyl-2beta-[2-[(S)-[(12-hydroxyabieta-8,11,13-triene-6alpha,7beta-diyl)bisoxy]methyl]-4-isopropyl-5-hydroxyphenyl]cyclohexane-1alpha-carbaldehyde belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde is found in Cryptomeria japonica. Based on a literature review very few articles have been published on 2,6,6-Trimethyl-2beta-[2-[(S)-[(12-hydroxyabieta-8,11,13-triene-6alpha,7beta-diyl)bisoxy]methyl]-4-isopropyl-5-hydroxyphenyl]cyclohexane-1alpha-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217372D          

 45 50  0  0  1  0            999 V2000
    3.3809    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6194    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2845    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.9360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2409    4.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    3.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8197    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
  9 29  1  0  0  0  0
 29 30  1  1  0  0  0
  7 30  1  0  0  0  0
  6 31  2  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  0  0  0  0
 31 43  1  0  0  0  0
 43 44  2  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -0.6201    2.0613   -4.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    1.1946   -4.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677    1.4651   -5.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    1.0989   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.7765   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    0.4893   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    0.1013    0.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3554    1.0638    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.1791    0.8028 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7452    0.7523    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.8412    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3523    3.7756    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    3.5261    3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6943    0.2957   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -0.9083   -0.9500 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7577   -1.8098   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -3.0561   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -3.7612   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -2.8897   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -2.7014   -2.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -3.7114   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -1.6458   -0.5161 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2766   -0.6068   -0.5280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0100   -0.9419   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.5301   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078    0.2249    1.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8830    1.0893    2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749    0.8043    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.6775    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973   -0.7195    3.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7589   -1.1832    1.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6193    1.1278   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  0
  7 54  1  1
 29 82  1  6
  9 55  1  1
 11 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  1
 43100  1  0
 45101  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  6
 41 99  1  0
M  END


  Mrv1652309112217372D          

 45 50  0  0  1  0            999 V2000
    3.3809    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6194    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2845    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.9360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2409    4.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    3.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8197    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
  9 29  1  0  0  0  0
 29 30  1  1  0  0  0
  7 30  1  0  0  0  0
  6 31  2  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  0  0  0  0
 31 43  1  0  0  0  0
 43 44  2  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC([C@H]2O[C@H]3[C@H](O2)C2=CC(C(C)C)=C(O)C=C2[C@@]2(C)CCCC(C)(C)[C@H]32)=C(C=C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O5/c1-22(2)24-17-26-28(19-30(24)42)40(10)16-12-14-38(7,8)35(40)34-33(26)44-36(45-34)27-18-25(23(3)4)31(43)20-29(27)39(9)15-11-13-37(5,6)32(39)21-41/h17-23,32-36,42-43H,11-16H2,1-10H3/t32-,33+,34-,35-,36+,39+,40+/m0/s1

> <INCHI_KEY>
MWDFPCUZRNPYPD-PDPGQQONSA-N

> <FORMULA>
C40H56O5

> <MOLECULAR_WEIGHT>
616.883

> <EXACT_MASS>
616.412774903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.07046749691402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-{5-hydroxy-2-[(1S,2R,4S,6R,13S)-10-hydroxy-13,17,17-trimethyl-9-(propan-2-yl)-3,5-dioxatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-7,9,11-trien-4-yl]-4-(propan-2-yl)phenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde

> <JCHEM_LOGP>
10.198499784333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.207929748906668

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.594963155030571

> <JCHEM_PKA_STRONGEST_BASIC>
-4.103147214245188

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
180.56790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-2-{5-hydroxy-2-[(1S,2R,4S,6R,13S)-10-hydroxy-9-isopropyl-13,17,17-trimethyl-3,5-dioxatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-7,9,11-trien-4-yl]-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       6.311  11.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311  10.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.645   9.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   9.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   8.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   7.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   5.807   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.890   4.902   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.398   4.902   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.310   8.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.976   7.347   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.450   8.794   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.966   6.167   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.440   4.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.077   4.453   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.067   5.633   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.057   4.453   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.401   6.403   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.540   7.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.530   8.259   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.003   9.707   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.310   9.657   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.644  10.427   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.644  11.967   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   10   20                                                  
CONECT   20   19   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   20   29                                                  
CONECT   29   28    9   30                                                  
CONECT   30   29    7                                                       
CONECT   31    6   32   43                                                  
CONECT   32   31   33   34   40                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   32   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   31   44                                                       
CONECT   44   43    4   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
2,6,6-Trimethyl-2b-[2-[(S)-[(12-hydroxyabieta-8,11,13-triene-6a,7b-diyl)bisoxy]methyl]-4-isopropyl-5-hydroxyphenyl]cyclohexane-1a-carbaldehyde	Generator
2,6,6-Trimethyl-2β-[2-[(S)-[(12-hydroxyabieta-8,11,13-triene-6α,7β-diyl)bisoxy]methyl]-4-isopropyl-5-hydroxyphenyl]cyclohexane-1α-carbaldehyde	Generator

Chemical Formula

C₄₀H₅₆O₅

Average Mass

616.8830 Da

Monoisotopic Mass

616.41277 Da

IUPAC Name

(1S,2S)-2-{5-hydroxy-2-[(1S,2R,4S,6R,13S)-10-hydroxy-13,17,17-trimethyl-9-(propan-2-yl)-3,5-dioxatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-7,9,11-trien-4-yl]-4-(propan-2-yl)phenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde

Traditional Name

(1S,2S)-2-{5-hydroxy-2-[(1S,2R,4S,6R,13S)-10-hydroxy-9-isopropyl-13,17,17-trimethyl-3,5-dioxatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-7,9,11-trien-4-yl]-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC([C@H]2O[C@H]3[C@H](O2)C2=CC(C(C)C)=C(O)C=C2[C@@]2(C)CCCC(C)(C)[C@H]32)=C(C=C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=O

InChI Identifier

InChI=1S/C40H56O5/c1-22(2)24-17-26-28(19-30(24)42)40(10)16-12-14-38(7,8)35(40)34-33(26)44-36(45-34)27-18-25(23(3)4)31(43)20-29(27)39(9)15-11-13-37(5,6)32(39)21-41/h17-23,32-36,42-43H,11-16H2,1-10H3/t32-,33+,34-,35-,36+,39+,40+/m0/s1

InChI Key

MWDFPCUZRNPYPD-PDPGQQONSA-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
Cryptomeria japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Cyclohexylphenol
P-cymene
Tetralin
Cumene
Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
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	10.2	ChemAxon
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.57 m³·mol⁻¹	ChemAxon
Polarizability	73.07 Å³	ChemAxon
Number of Rings	6	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

15346573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde (NP0316434)

MOL for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

3D MOL for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

3D SDF for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

3D-SDF for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

PDB for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

3D PDB for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

SMILES for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

INCHI for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

Structure for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)

3D Structure for NP0316434 ((1s,2s)-2-{2-[(2s,3ar,3bs,7as,11br)-9-hydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-isopropylphenyl}-2,6,6-trimethylcyclohexane-1-carbaldehyde)