NP-MRD: Showing NP-Card for 3α-acetyloxylanosta-8,24-diene-21-OL (NP0007054)

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Record Information

Version

2.0

Created at

2020-12-09 03:57:09 UTC

Updated at

2021-07-15 16:56:31 UTC

NP-MRD ID

NP0007054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3α-acetyloxylanosta-8,24-diene-21-OL

Provided By

NPAtlas

Description

3α-acetyloxylanosta-8,24-diene-21-OL is found in Fomitopsis pinicola. Based on a literature review very few articles have been published on (2S,5R,11R,14R,15R)-14-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

 87 90  0  0  0  0            999 V2000
   -9.3863    0.6056    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9626    0.7720    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    1.1139    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    0.5641   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    0.7192    0.1422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8859    1.7821   -0.7066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3989    1.6660   -0.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8130    0.7052    0.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9738    1.1497    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.5699   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -0.6258    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -1.5086    1.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8709   -1.7100    0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4350   -0.6515   -0.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9205   -0.6420   -0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5155   -1.5447    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6596   -1.7001   -0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8549    1.0868    0.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0121    1.0621   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665    0.4482    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3069   -0.2475    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.2753   -0.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4589    0.5123    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9216    1.5518    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2768    1.7167   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    2.7716   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5019    0.4062    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7521   -2.3499   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3534   -0.1918   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.5539   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.1800   -2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9992    0.3641    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2439    0.8451   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7187    2.5957    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 10  1  0  0  0  0
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 15  5  1  0  0  0  0
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M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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   -7.9626    0.7720    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    1.1139    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8716   -2.9836   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.1483    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -2.3499   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -2.0339    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.1918   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.5539   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.1800   -2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.2903   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -1.6335   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -0.7876    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    0.3641    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    0.7723    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    2.1868    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    1.5834   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439    0.8451   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699    1.0131   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913   -0.6100   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -0.9128    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1745   -0.9233    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483    0.4707    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.6566    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    1.4714    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -0.3350    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.4101   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    2.3745   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    2.0664   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    2.5957    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 11 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 22 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 15  5  1  0
 32 18  1  0
 14  8  1  0
 35 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  1
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  6
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  6
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
M  END


  Mrv1652307012119083D          

 87 90  0  0  0  0            999 V2000
   -9.3863    0.6056    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9626    0.7720    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    1.1139    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    0.5641   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    0.7192    0.1422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8859    1.7821   -0.7066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3989    1.6660   -0.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8130    0.7052    0.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9738    1.1497    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.5699   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -0.6258    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -1.5086    1.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8709   -1.7100    0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4350   -0.6515   -0.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9205   -0.6420   -0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5155   -1.5447    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774   -1.1852   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -0.9055   -0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0974   -1.0345   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -2.0585   -0.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6596   -1.7001   -0.6395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6098   -0.2555   -0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8917    0.5290   -0.8368 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7563   -0.1748   -1.9390 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9153   -1.5128   -1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    0.3143    0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8549    1.0868    0.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0121    1.0621   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665    0.4482    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    0.4635   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069   -0.2475    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.2753   -0.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4589    0.5123    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    1.4731   -0.9469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6025    1.7131   -0.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9216    1.5518    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4772    0.4426   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8610   -0.2200    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    1.0214    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768    1.7167   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    2.7716   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    1.3440   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    2.6625   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.4062    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    2.1378    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    1.3152    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.1343    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -2.4853    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -2.7215    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -1.7689    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -0.9618   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175   -2.6005    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599   -1.1527    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -1.5226    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -0.5419   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -2.2535   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -1.0116   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.4548   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.0942   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.7792   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -2.9836   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.1483    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -2.3499   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -2.0339    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.1918   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.5539   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.1800   -2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.2903   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -1.6335   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -0.7876    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    0.3641    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    0.7723    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    2.1868    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    1.5834   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439    0.8451   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699    1.0131   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913   -0.6100   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -0.9128    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1745   -0.9233    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483    0.4707    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.6566    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    1.4714    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -0.3350    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.4101   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    2.3745   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    2.0664   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    2.5957    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15  5  1  0  0  0  0
 32 18  1  0  0  0  0
 14  8  1  0  0  0  0
 35 10  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  1  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  6  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  6  0  0  0
 23 66  1  6  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O3/c1-21(2)10-9-11-23(20-33)24-14-18-32(8)26-12-13-27-29(4,5)28(35-22(3)34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,23-24,27-28,33H,9,11-20H2,1-8H3/t23-,24+,27-,28+,30+,31+,32-/m0/s1

> <INCHI_KEY>
HARWQRYVMOWQIV-MUHWKEAKSA-N

> <FORMULA>
C32H52O3

> <MOLECULAR_WEIGHT>
484.765

> <EXACT_MASS>
484.391645534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.4314264802524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,7R,11R,14R,15R)-14-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
6.789073044666668

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.155430277665673

> <JCHEM_PKA_STRONGEST_BASIC>
-1.418613667742099

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
145.5479

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,7R,11R,14R,15R)-14-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
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HETATM    5  C   UNK     0      -5.536   0.719   0.142  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.886   1.782  -0.707  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.399   1.666  -0.767  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.813   0.705   0.220  0.00  0.00           C+0
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HETATM   85  H   UNK     0       1.433   2.374  -0.662  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.136   2.066  -1.502  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.719   2.596   0.129  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   10   14                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   11   35                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   47   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15    8   51                                             
CONECT   15   14   16   17    5                                             
CONECT   16   15   52   53   54                                             
CONECT   17   15   55   56   57                                             
CONECT   18   11   19   20   32                                             
CONECT   19   18   58   59   60                                             
CONECT   20   18   21   61   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   32   65                                             
CONECT   23   22   24   26   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   24   69                                                       
CONECT   26   23   27   70   71                                             
CONECT   27   26   28   72   73                                             
CONECT   28   27   29   74                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   75   76   77                                             
CONECT   31   29   78   79   80                                             
CONECT   32   22   33   34   18                                             
CONECT   33   32   81   82   83                                             
CONECT   34   32   35   84   85                                             
CONECT   35   34   10   86   87                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -9.3863    0.6056    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9626    0.7720    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    1.1139    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8859    1.7821   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8716   -2.9836   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4360   -2.0339    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.1918   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7023    0.2903   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,5R,11R,14R,15R)-14-[(2R)-1-Hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl acetic acid	Generator
3a-Acetyloxylanosta-8,24-diene-21-ol	Generator
3Α-acetyloxylanosta-8,24-diene-21-ol	Generator

Chemical Formula

C₃₂H₅₂O₃

Average Mass

484.7650 Da

Monoisotopic Mass

484.39165 Da

IUPAC Name

(2S,5R,7R,11R,14R,15R)-14-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

Traditional Name

(2S,5R,7R,11R,14R,15R)-14-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C32H52O3/c1-21(2)10-9-11-23(20-33)24-14-18-32(8)26-12-13-27-29(4,5)28(35-22(3)34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,23-24,27-28,33H,9,11-20H2,1-8H3/t23-,24+,27?,28+,30+,31+,32-/m0/s1

InChI Key

HARWQRYVMOWQIV-MUHWKEAKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Fomitopsis pinicola	NPAtlas	17487610

Chemical Taxonomy

Classification

Not classified

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	7.41	ALOGPS
logP	6.79	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.16	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.55 m³·mol⁻¹	ChemAxon
Polarizability	60.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018244

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91567292

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3α-acetyloxylanosta-8,24-diene-21-OL (NP0007054)

MOL for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

3D MOL for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

3D SDF for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

3D-SDF for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

PDB for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

3D PDB for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

SMILES for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

INCHI for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

Structure for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)

3D Structure for NP0007054 (3α-acetyloxylanosta-8,24-diene-21-OL)