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-hydroxy-4-methylpentanoate (NP0168482)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 04:18:05 UTC

Updated at

2022-09-03 04:18:05 UTC

NP-MRD ID

NP0168482

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-hydroxy-4-methylpentanoate

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-hydroxy-4-methylpentanoate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. (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-hydroxy-4-methylpentanoate is found in Carteriospongia foliascens. 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-hydroxy-4-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206182D          

 37 40  0  0  1  0            999 V2000
   -2.7717    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7111    0.7752    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  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
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  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
   -0.0000    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
    0.7145    2.0625    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   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
    5.7158   -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  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
  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  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  0  0  0  0
 37 36  1  6  0  0  0
  8 37  1  0  0  0  0
 13 37  1  0  0  0  0
M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -6.1538   -2.0642   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.9641    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.7904    0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8121    0.4239    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -0.8510    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -0.8247    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -1.7063    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.2499    0.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3608   -2.4758   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -0.3980    0.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6947    0.1357   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    1.2363   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.5683   -1.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9401   -0.0299   -2.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    1.6621   -0.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4368    2.9234   -1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    3.8907   -1.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1194    4.9757   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    3.3546   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    4.2964    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    5.7613    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    3.8806    1.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    2.0795    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    1.1511   -0.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9026    1.4207   -2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.2828   -0.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3428   -0.3893    0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.9896    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.4652   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -1.0596    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -1.7839    0.6224 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3473   -3.0553    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906   -1.8533    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605   -2.6173    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -2.7402    2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -1.0751   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -0.3548   -0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4605   -1.8022   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -3.1464   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -1.5033   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -2.8910    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.9012    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    1.3564    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553    0.4906    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    0.2695   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -0.0195    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -1.7841    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    0.1948    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -1.2868    3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -2.7336    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.7071    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -2.2884   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -3.0603   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -3.1598   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    0.5083    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.6588   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.5199   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    2.0396   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.6273   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.9362   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -0.2236   -3.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.7041   -3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    1.9537    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.8440   -2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    3.3254   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    4.3820   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    5.0809   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    5.9760    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    6.1130   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    6.3183    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    1.7275    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1808   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.6967   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.4751   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -0.7942   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.6487    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -0.0521    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -1.2555   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.2750   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -0.8854    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006   -3.0727    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5249   -1.9431   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237   -3.4039    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -3.7134    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -2.8882    3.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -2.2313    3.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.5999    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -1.9485   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.2906    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  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 37  1  0
 37 36  1  0
 36 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
 33 35  1  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
 37  8  1  0
 15 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  1
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 37 89  1  1
 36 87  1  0
 36 88  1  0
 26 75  1  6
 30 76  1  0
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 23 71  1  0
 17 66  1  6
 18 67  1  0
 16 64  1  0
 16 65  1  0
 15 63  1  1
 21 68  1  0
 21 69  1  0
 21 70  1  0
M  END


  Mrv1652309032206182D          

 37 40  0  0  1  0            999 V2000
   -2.7717    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7111    0.7752    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  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
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  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
   -0.0000    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
    0.7145    2.0625    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   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
    5.7158   -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  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
  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  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  0  0  0  0
 37 36  1  6  0  0  0
  8 37  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168482

> <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](O)C(C)C)[C@]2(C)C=C([C@H](O)C[C@@H]12)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O5/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-15-23(35)21(20(4)33)18-32(25,8)27(17-26(30)31)37-28(36)16-22(34)19(2)3/h18-19,22-27,34-35H,9-17H2,1-8H3/t22-,23+,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1

> <INCHI_KEY>
JHOQURXVYYDMNQ-MITQZUOSSA-N

> <FORMULA>
C32H52O5

> <MOLECULAR_WEIGHT>
516.763

> <EXACT_MASS>
516.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.2645578173822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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-hydroxy-4-methylpentanoate

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.703633040666666

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.878715444917496

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.225639448820722

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9289142871082

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
146.81240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 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-hydroxy-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.174   0.912   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.184  -0.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.194   1.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   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  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   0.770   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   37                                             
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   37                                             
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   36                                                  
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   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   26   37                                                       
CONECT   37   36    8   13                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   80    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-hydroxy-4-methylpentanoic acid	Generator

Chemical Formula

C₃₂H₅₂O₅

Average Mass

516.7630 Da

Monoisotopic Mass

516.38147 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](O)C(C)C)[C@]2(C)C=C([C@H](O)C[C@@H]12)C(C)=O

InChI Identifier

InChI=1S/C32H52O5/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-15-23(35)21(20(4)33)18-32(25,8)27(17-26(30)31)37-28(36)16-22(34)19(2)3/h18-19,22-27,34-35H,9-17H2,1-8H3/t22-,23+,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1

InChI Key

JHOQURXVYYDMNQ-MITQZUOSSA-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
Phyllospongia foliascens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

163076442

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-hydroxy-4-methylpentanoate (NP0168482)

MOL for NP0168482 ((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-hydroxy-4-methylpentanoate)

3D MOL for NP0168482 ((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-hydroxy-4-methylpentanoate)

3D SDF for NP0168482 ((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-hydroxy-4-methylpentanoate)

3D-SDF for NP0168482 ((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-hydroxy-4-methylpentanoate)

PDB for NP0168482 ((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-hydroxy-4-methylpentanoate)

3D PDB for NP0168482 ((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-hydroxy-4-methylpentanoate)

SMILES for NP0168482 ((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-hydroxy-4-methylpentanoate)

INCHI for NP0168482 ((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-hydroxy-4-methylpentanoate)

Structure for NP0168482 ((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-hydroxy-4-methylpentanoate)

3D Structure for NP0168482 ((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-hydroxy-4-methylpentanoate)