NP-MRD: Showing NP-Card for (1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate (NP0161145)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 19:15:11 UTC

Updated at

2022-09-02 19:15:11 UTC

NP-MRD ID

NP0161145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate

Description

(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3S)-3-(acetyloxy)butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate is found in Strepsichordaia aliena. Based on a literature review very few articles have been published on (1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3S)-3-(acetyloxy)butanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221152D          

 38 41  0  0  1  0            999 V2000
   -0.3802   -4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0980   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  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  1  0  0  0
  3  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
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 26 37  1  0  0  0  0
 38 37  1  6  0  0  0
  8 38  1  0  0  0  0
 13 38  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   -6.7700   -1.5460    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749   -0.5816    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -1.3096    0.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0735   -1.8669    2.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -2.5172    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -3.2638   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -2.3765   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.9721   -0.6974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0619   -1.0762   -2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -0.3977    0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6904    0.9959    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378    1.8497    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    1.3336   -0.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8161    1.7503   -2.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    1.9655   -0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1657    3.4442   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    4.0642    0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9564    4.5377    1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    3.1713    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    3.5923    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    4.8730    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.8887    1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.0266   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    1.5678   -1.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2335    2.2581   -2.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.0539   -1.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0336   -0.4775   -0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -1.0375   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -1.0417   -1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -1.6148    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -2.1550   -0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1273   -3.2465   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -2.7735    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -2.3402    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0061   -3.0150    2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -1.3930    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -0.5986   -1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -0.1442   -0.6761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5734   -0.9319    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460   -2.2988    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2574   -1.9865    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800   -0.0925    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628    0.1120    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -1.5210    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -2.9746    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -1.5864    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -2.2910   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199   -3.2018    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -4.0288    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -3.8582   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -2.9002   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -2.3822    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -0.7257   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -0.5682   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -2.1502   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.2781    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346    1.3823    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.0827   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.8256    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    2.8849   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.5417   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    1.4338   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    2.8807   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.5561    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    3.6446    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    3.9993   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    4.9766   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    4.7211    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    4.7291    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    5.2263    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    5.6969    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    1.4104   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.6765   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    1.4936   -3.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    3.1046   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.0757   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -0.9079    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -2.4861    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -1.3438   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -4.0513   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -3.6802   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -2.8511   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697   -2.6739    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -2.8027    3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080   -4.1199    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.3480   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -1.6849   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -0.2047    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 38  1  0
 38 37  1  0
 37 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 26 24  1  0
 24 25  1  6
 24 23  1  0
 23 19  2  0
 19 17  1  0
 17 18  1  0
 17 16  1  0
 16 15  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 10  3  1  0
 15 13  1  0
 38  8  1  0
 15 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 38 88  1  1
 37 86  1  0
 37 87  1  0
 26 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  6
 32 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 23 72  1  0
 17 67  1  6
 18 68  1  0
 16 65  1  0
 16 66  1  0
 15 64  1  1
 21 69  1  0
 21 70  1  0
 21 71  1  0
M  END


  Mrv1652309022221152D          

 38 41  0  0  1  0            999 V2000
   -0.3802   -4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0980   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  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  1  0  0  0
  3  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
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 26 37  1  0  0  0  0
 38 37  1  6  0  0  0
  8 38  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(=O)C[C@H](C)OC(C)=O)[C@]2(C)C=C([C@H](O)C[C@@H]12)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O6/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-16-23(35)22(20(3)33)18-32(25,8)27(17-26(30)31)38-28(36)15-19(2)37-21(4)34/h18-19,23-27,35H,9-17H2,1-8H3/t19-,23+,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1

> <INCHI_KEY>
VDRUYLBWRJLWEF-YOCMXNDKSA-N

> <FORMULA>
C32H50O6

> <MOLECULAR_WEIGHT>
530.746

> <EXACT_MASS>
530.36073933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.11122710382489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3S)-3-(acetyloxy)butanoate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.257263229666665

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.035520965767503

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.401847145670427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.060423777215439

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
146.96830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3S)-3-(acetyloxy)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.710  -8.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.807  -8.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.183  -6.663   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   38                                             
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   38                                             
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   15   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   26   38                                                       
CONECT   38   37    8   13                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,4BR,6S,6ar,9R,10as,10BR,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl (3S)-3-(acetyloxy)butanoic acid	Generator

Chemical Formula

C₃₂H₅₀O₆

Average Mass

530.7460 Da

Monoisotopic Mass

530.36074 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(=O)C[C@H](C)OC(C)=O)[C@]2(C)C=C([C@H](O)C[C@@H]12)C(C)=O

InChI Identifier

InChI=1S/C32H50O6/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-16-23(35)22(20(3)33)18-32(25,8)27(17-26(30)31)38-28(36)15-19(2)37-21(4)34/h18-19,23-27,35H,9-17H2,1-8H3/t19-,23+,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1

InChI Key

VDRUYLBWRJLWEF-YOCMXNDKSA-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
Strepsichordaia aliena	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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

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

162899617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate (NP0161145)

MOL for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

3D MOL for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

3D SDF for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

3D-SDF for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

PDB for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

3D PDB for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

SMILES for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

INCHI for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

Structure for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)

3D Structure for NP0161145 ((1s,4as,4br,6s,6ar,9r,10as,10br,12as)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl (3s)-3-(acetyloxy)butanoate)