NP-MRD: Showing NP-Card for (7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0317625)

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Record Information

Version

1.0

Created at

2022-09-11 17:36:54 UTC

Updated at

2022-09-11 17:36:54 UTC

NP-MRD ID

NP0317625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(1S,5S,15R)-1-ethyl-6,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Based on a literature review very few articles have been published on (1S,5S,15R)-1-ethyl-6,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219362D          

 45 49  0  0  1  0            999 V2000
    2.0872   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 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
  3 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  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 34 42  1  0  0  0  0
 28 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    0.0254   -4.0200   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -2.8027   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -1.7239   -0.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7717   -0.6729   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.1809   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -1.2515   -0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1665   -2.4335   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -0.8601    0.4540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4284   -0.8027   -0.4355 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4712   -2.2893    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.8028    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2440   -1.0129    0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9448   -0.3047   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -0.8122   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7488    1.8340    0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5941    1.4813    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    1.2860    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369    0.0736    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0356   -0.0499    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  6
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  4  5  1  0
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 22 23  1  0
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 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 28 43  1  0
 43 44  1  0
 43 45  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 21  3  1  0
 43 24  1  0
 25  3  1  0
 42 34  1  0
 19  6  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  1
 17 76  1  0
 17 77  1  0
 18 78  1  0
 18 79  1  0
 20 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  6
 22 84  1  0
 22 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  6
 25 89  1  1
 26 90  1  0
 26 91  1  0
 27 92  1  0
 27 93  1  0
 28 94  1  1
 32 95  1  0
 33 96  1  0
 35 97  1  0
 36 98  1  0
 38 99  1  0
 41100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 45109  1  0
  9 59  1  6
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 16 75  1  0
M  END


  Mrv1652309112219362D          

 45 49  0  0  1  0            999 V2000
    2.0872   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 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
  3 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  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 34 42  1  0  0  0  0
 28 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]12CC[C@]3(C)C(CCC3(C)C1CCC1C2CC[C@H](OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)C1(C)C)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h14-15,18,21,26-28,30-32,35-36,42H,10-13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35?,36-,39+,40?,41-/m0/s1

> <INCHI_KEY>
WRKOZNOTRZNUPK-HJSCNZPOSA-N

> <FORMULA>
C41H64O4

> <MOLECULAR_WEIGHT>
620.959

> <EXACT_MASS>
620.480460541

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.81214051378169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,15R)-1-ethyl-6,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
11.578712104000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760968503525

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815238581171

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
185.72409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,15R)-1-ethyl-6,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <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       3.896  -2.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.716  -0.500   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.708  -1.678   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.224  -1.407   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.748   0.042   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.263   0.313   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.755   1.219   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.278   2.667   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.285   3.845   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.239   0.948   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21   25                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    6   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   43                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   34                                                       
CONECT   43   28   24   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1S,5S,15R)-1-Ethyl-6,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₁H₆₄O₄

Average Mass

620.9590 Da

Monoisotopic Mass

620.48046 Da

IUPAC Name

(1S,5S,15R)-1-ethyl-6,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(1S,5S,15R)-1-ethyl-6,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC[C@@]12CC[C@]3(C)C(CCC3(C)C1CCC1C2CC[C@H](OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)C1(C)C)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C41H64O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h14-15,18,21,26-28,30-32,35-36,42H,10-13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35?,36-,39+,40?,41-/m0/s1

InChI Key

WRKOZNOTRZNUPK-HJSCNZPOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Triterpenoid
Cucurbitacin skeleton
Steroid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	11.58	ChemAxon
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.72 m³·mol⁻¹	ChemAxon
Polarizability	76.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

4475332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316235

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0317625)

MOL for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0317625 ((7s,9bs,11ar)-9b-ethyl-3a,6,6,11a-tetramethyl-1-(6-methylheptan-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)