NP-MRD: Showing NP-Card for butyrospermol acetate (NP0040414)

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Record Information

Version

1.0

Created at

2021-06-20 22:35:10 UTC

Updated at

2021-06-30 00:14:18 UTC

NP-MRD ID

NP0040414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

butyrospermol acetate

Provided By

JEOL Database JEOL Logo

Description

butyrospermol acetate is found in Oryza sativa L. It was first documented in 2011 (Ito, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100353D          

 86 89  0  0  0  0            999 V2000
    6.1384   -6.3145   -3.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -5.7148   -3.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -6.2768   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -4.4664   -3.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -3.7533   -2.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4440   -3.0535   -1.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4248   -2.3059   -0.7035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6285   -1.2348   -1.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5598   -0.0277   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7749   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6529    0.6657    1.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31 30  1  0  0  0  0
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M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    6.1384   -6.3145   -3.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6249   -1.9669    4.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.2545    4.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -1.7776    4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -1.7082    5.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    3.3700   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.8408    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.1118   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    2.3275   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.2601    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.1353   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.2301    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.5197   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.2636   -4.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.0738   -4.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -2.5735   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -4.3251   -5.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -4.1696   -4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -2.9760   -5.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.5099   -3.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -2.6293   -5.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.1877   -5.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
  5  4  1  0
 13 26  1  0
 30 29  1  0
 29 28  2  0
 10 28  1  0
 32 31  1  0
  8  7  1  0
 26 25  1  0
 25 24  1  0
 24 15  1  0
 15 13  1  0
  8 31  1  0
 15 16  1  0
 16 18  1  0
 10 11  1  0
 18 19  1  0
 28 26  1  0
 19 20  1  0
 13 12  1  0
 20 21  2  3
 12 11  1  0
 21 22  1  0
  8  9  1  6
 21 23  1  0
  6  5  1  0
 16 17  1  0
 26 27  1  1
 15 54  1  1
  6  7  1  0
  4  2  1  0
 32 33  1  6
  2  1  1  0
  5 32  1  0
  2  3  2  0
 31 80  1  1
  8 10  1  0
 32 34  1  0
 13 14  1  6
 10 46  1  1
  6 39  1  0
  6 40  1  0
  5 38  1  1
  7 41  1  0
  7 42  1  0
 30 78  1  0
 30 79  1  0
 29 77  1  0
 12 49  1  0
 12 50  1  0
 11 47  1  0
 11 48  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 25 72  1  0
 25 73  1  0
 24 70  1  0
 24 71  1  0
 16 55  1  6
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
M  END


  Mrv1652306212100353D          

 86 89  0  0  0  0            999 V2000
    6.1384   -6.3145   -3.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -5.7148   -3.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -6.2768   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -4.4664   -3.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -3.7533   -2.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4440   -3.0535   -1.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4248   -2.3059   -0.7035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6285   -1.2348   -1.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5598   -0.0277   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7749   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7889   -0.0511    0.7005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6529    0.6657    1.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1960    1.5423    0.5148 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7450    2.6538   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    2.3150    1.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0376    1.8271    2.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5079    2.2356    2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    2.4115    3.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3465    1.6404    4.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6916    0.2871    4.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.9243    4.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -2.1796    4.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -1.1694    4.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    2.3402   -0.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7625    1.6097   -1.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8026    0.6251   -0.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6766   -0.5571   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -0.0194   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.0138   -2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.7864   -3.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0533   -1.8626   -2.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0266   -2.7556   -3.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1821   -3.6023   -4.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.9683   -4.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828   -7.3200   -3.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447   -5.7045   -3.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -6.3888   -4.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -4.4683   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -2.3835   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -3.7961   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -1.8512    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -3.0427   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    0.2841   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.2516   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    0.8449   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -1.7006   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.6925    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.7782    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    1.2715    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -0.0840    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    3.3990   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    2.2587   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    3.1990    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    3.3646    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    0.7353    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470    2.0521    3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    3.2995    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    1.6552    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    2.4798    3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    3.4487    3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.5846    5.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    2.2164    5.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.3290    4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -2.7588    3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -2.8004    5.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.9669    4.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.2545    4.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -1.7776    4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -1.7082    5.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    3.3700   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.8408    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.1118   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    2.3275   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.2601    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.1353   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.2301    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.5197   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.2636   -4.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.0738   -4.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -2.5735   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -4.3251   -5.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -4.1696   -4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -2.9760   -5.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.5099   -3.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -2.6293   -5.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.1877   -5.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0  0  0  0
  5  4  1  0  0  0  0
 13 26  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
 10 28  1  0  0  0  0
 32 31  1  0  0  0  0
  8  7  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 15  1  0  0  0  0
 15 13  1  0  0  0  0
  8 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 10 11  1  0  0  0  0
 18 19  1  0  0  0  0
 28 26  1  0  0  0  0
 19 20  1  0  0  0  0
 13 12  1  0  0  0  0
 20 21  2  3  0  0  0
 12 11  1  0  0  0  0
 21 22  1  0  0  0  0
  8  9  1  6  0  0  0
 21 23  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
 26 27  1  1  0  0  0
 15 54  1  1  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
 32 33  1  6  0  0  0
  2  1  1  0  0  0  0
  5 32  1  0  0  0  0
  2  3  2  0  0  0  0
 31 80  1  1  0  0  0
  8 10  1  0  0  0  0
 32 34  1  0  0  0  0
 13 14  1  6  0  0  0
 10 46  1  1  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 38  1  1  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 29 77  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  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
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 16 55  1  6  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22-,24+,25+,27+,28+,30-,31-,32+/m1/s1

> <INCHI_KEY>
LJPRHQWBGLMFJJ-KGEQRSNISA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.766

> <EXACT_MASS>
468.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.20161651157242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
8.191455755999998

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037785207806325

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
143.96280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    6.1384   -6.3145   -3.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -5.7148   -3.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -6.2768   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -4.4664   -3.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -3.7533   -2.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7571   -6.3888   -4.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -4.4683   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -2.3835   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0434   -0.0840    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5331    2.2587   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    3.1990    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    3.3646    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    0.7353    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470    2.0521    3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    3.2995    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    1.6552    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    2.4798    3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    3.4487    3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.5846    5.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    2.2164    5.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.3290    4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -2.7588    3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -2.8004    5.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.9669    4.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.2545    4.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -1.7776    4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -1.7082    5.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    3.3700   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.8408    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.1118   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    2.3275   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.2601    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.1353   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.2301    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.5197   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.2636   -4.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.0738   -4.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -2.5735   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -4.3251   -5.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -4.1696   -4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -2.9760   -5.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.5099   -3.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -2.6293   -5.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.1877   -5.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
  5  4  1  0
 13 26  1  0
 30 29  1  0
 29 28  2  0
 10 28  1  0
 32 31  1  0
  8  7  1  0
 26 25  1  0
 25 24  1  0
 24 15  1  0
 15 13  1  0
  8 31  1  0
 15 16  1  0
 16 18  1  0
 10 11  1  0
 18 19  1  0
 28 26  1  0
 19 20  1  0
 13 12  1  0
 20 21  2  3
 12 11  1  0
 21 22  1  0
  8  9  1  6
 21 23  1  0
  6  5  1  0
 16 17  1  0
 26 27  1  1
 15 54  1  1
  6  7  1  0
  4  2  1  0
 32 33  1  6
  2  1  1  0
  5 32  1  0
  2  3  2  0
 31 80  1  1
  8 10  1  0
 32 34  1  0
 13 14  1  6
 10 46  1  1
  6 39  1  0
  6 40  1  0
  5 38  1  1
  7 41  1  0
  7 42  1  0
 30 78  1  0
 30 79  1  0
 29 77  1  0
 12 49  1  0
 12 50  1  0
 11 47  1  0
 11 48  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 25 72  1  0
 25 73  1  0
 24 70  1  0
 24 71  1  0
 16 55  1  6
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.138  -6.314  -3.939  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.093  -5.715  -3.049  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.609  -6.277  -2.077  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.776  -4.466  -3.487  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.772  -3.753  -2.734  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.444  -3.054  -1.552  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.425  -2.306  -0.704  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.628  -1.235  -1.490  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.560  -0.028  -1.770  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.379  -0.775  -0.614  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.789  -0.051   0.701  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.653   0.666   1.454  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.196   1.542   0.515  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.745   2.654  -0.067  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.449   2.315   1.084  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.038   1.827   2.446  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.508   2.236   2.644  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.212   2.412   3.628  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.347   1.640   4.949  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.692   0.287   4.899  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.281  -0.924   4.901  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.449  -2.180   4.852  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.764  -1.169   4.928  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.438   2.340  -0.122  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.763   1.610  -1.291  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.803   0.625  -0.601  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.677  -0.557  -0.077  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.311  -0.019  -1.425  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.320  -0.014  -2.772  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.292  -0.786  -3.617  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.053  -1.863  -2.812  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.027  -2.756  -3.674  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.182  -3.602  -4.669  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.027  -1.968  -4.549  0.00  0.00           C+0
HETATM   35  H   UNK     0       6.383  -7.320  -3.584  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.045  -5.705  -3.909  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.757  -6.389  -4.960  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.032  -4.468  -2.346  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.240  -2.384  -1.895  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.952  -3.796  -0.924  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.945  -1.851   0.148  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.731  -3.043  -0.278  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.097   0.284  -0.867  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.334  -0.252  -2.500  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.013   0.845  -2.138  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.879  -1.701  -0.292  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.567   0.693   0.509  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.242  -0.778   1.385  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.116   1.272   2.239  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.043  -0.084   1.966  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.202   3.399  -0.658  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.533   2.259  -0.713  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.233   3.199   0.750  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.167   3.365   1.256  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.999   0.735   2.479  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.847   2.052   3.667  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.656   3.300   2.430  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.174   1.655   2.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.152   2.480   3.371  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.529   3.449   3.803  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.391   1.585   5.265  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.840   2.216   5.734  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.398   0.329   4.864  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.689  -2.759   3.954  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.649  -2.800   5.732  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.625  -1.967   4.832  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.359  -0.255   4.891  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.059  -1.778   4.066  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.039  -1.708   5.841  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.682   3.370  -0.406  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.384   1.841   0.095  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.506   1.112  -1.925  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.234   2.328  -1.929  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.123  -1.260   0.552  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.078  -1.135  -0.919  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.540  -0.230   0.508  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.448   0.520  -3.326  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.719  -1.264  -4.419  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.974  -0.074  -4.091  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.282  -2.574  -2.467  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.804  -4.325  -5.210  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.403  -4.170  -4.147  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.694  -2.976  -5.423  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.831  -1.510  -3.972  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.521  -2.629  -5.273  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.536  -1.188  -5.136  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   32   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    7   31    9   10                                             
CONECT    9    8   43   44   45                                             
CONECT   10   28   11    8   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   13   11   49   50                                             
CONECT   13   26   15   12   14                                             
CONECT   14   13   51   52   53                                             
CONECT   15   24   13   16   54                                             
CONECT   16   15   18   17   55                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16   19   59   60                                             
CONECT   19   18   20   61   62                                             
CONECT   20   19   21   63                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   64   65   66                                             
CONECT   23   21   67   68   69                                             
CONECT   24   25   15   70   71                                             
CONECT   25   26   24   72   73                                             
CONECT   26   13   25   28   27                                             
CONECT   27   26   74   75   76                                             
CONECT   28   29   10   26                                                  
CONECT   29   30   28   77                                                  
CONECT   30   31   29   78   79                                             
CONECT   31   30   32    8   80                                             
CONECT   32   31   33    5   34                                             
CONECT   33   32   81   82   83                                             
CONECT   34   32   84   85   86                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7660 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

(1R,2R,5S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

Traditional Name

(1R,2R,5S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22-,24+,25+,27+,28+,30-,31-,32+/m1/s1

InChI Key

LJPRHQWBGLMFJJ-KGEQRSNISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oryza sativa	JEOL database	Ito, R., et al, Org. Let. 13, 2678 (2011)

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	8.76	ALOGPS
logP	8.19	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.96 m³·mol⁻¹	ChemAxon
Polarizability	58.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ito, R., et al. (2011). Ito, R., et al, Org. Let. 13, 2678 (2011). Org. Lett..

Showing NP-Card for butyrospermol acetate (NP0040414)

MOL for NP0040414 (butyrospermol acetate)

3D MOL for NP0040414 (butyrospermol acetate)

3D SDF for NP0040414 (butyrospermol acetate)

3D-SDF for NP0040414 (butyrospermol acetate)

PDB for NP0040414 (butyrospermol acetate)

3D PDB for NP0040414 (butyrospermol acetate)

SMILES for NP0040414 (butyrospermol acetate)

INCHI for NP0040414 (butyrospermol acetate)

Structure for NP0040414 (butyrospermol acetate)

3D Structure for NP0040414 (butyrospermol acetate)