NP-MRD: Showing NP-Card for 4-demethylcycloartenol acetate (NP0040412)

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Record Information

Version

1.0

Created at

2021-06-20 22:35:05 UTC

Updated at

2021-06-30 00:14:18 UTC

NP-MRD ID

NP0040412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-demethylcycloartenol acetate

Provided By

JEOL Database JEOL Logo

Description

4-demethylcycloartenol acetate is found in Goniophlebium mengtzeense and Oryza sativa L.. It was first documented in 2011 (Ito, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100353D          

 83 87  0  0  0  0            999 V2000
    3.8137    9.8789   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    9.0066    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    9.3903    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    7.7413    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    6.7807    0.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4544    6.2136   -0.6620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4845    5.0671   -0.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1762    3.9863    0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0213    3.0158   -0.3591 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7607    2.4956    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4312    2.1627   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0821   -0.2901    0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2950   -0.6261   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  6  0  0  0
 31 30  1  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    3.8137    9.8789   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    9.0066    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    9.3903    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    7.7413    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    6.7807    0.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4544    6.2136   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    5.0671   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    3.9863    0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0213    3.0158   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    2.4956    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5379   -2.8467    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -0.6941    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.9381    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.7352    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.0754    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.0773    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    1.1249    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    2.7961    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    1.6699    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    3.8862    3.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    3.0517    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    5.0033    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    5.2602    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    5.5420    3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    6.6488    3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    7.1144    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6
 31 30  1  0
  5  4  1  0
 13 26  1  0
 30 29  1  0
 29 28  1  0
 10 28  1  0
 32 31  1  0
  8  7  1  6
 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  6
 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  0
 21 23  1  0
  6  5  1  0
 16 17  1  0
 26 27  1  1
 15 51  1  1
  6  7  1  0
  4  2  1  0
 32 33  1  0
  2  1  1  0
  5 32  1  0
  2  3  2  0
 31 79  1  1
 10  9  1  0
  8 10  1  0
 28 74  1  6
  6 38  1  0
  6 39  1  0
  5 37  1  1
 32 80  1  6
  7 40  1  0
  7 41  1  0
 30 77  1  0
 30 78  1  0
 29 75  1  0
 29 76  1  0
 12 46  1  0
 12 47  1  0
 11 44  1  0
 11 45  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 25 69  1  0
 25 70  1  0
 24 67  1  0
 24 68  1  0
 16 52  1  6
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 42  1  0
  9 43  1  0
M  END


  Mrv1652306212100353D          

 83 87  0  0  0  0            999 V2000
    3.8137    9.8789   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    9.0066    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    9.3903    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    7.7413    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    6.7807    0.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4544    6.2136   -0.6620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4845    5.0671   -0.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1762    3.9863    0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0213    3.0158   -0.3591 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7607    2.4956    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4312    2.1627   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8164    0.6824   -0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0821   -0.2901    0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2950   -0.6261   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -1.6214    0.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8481   -2.7822   -0.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4998   -2.3766   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -4.0712    0.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0032   -3.9304    0.3830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5660   -5.2451    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -5.6156    2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -4.7744    3.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -6.9710    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -2.0441    1.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5018   -0.8092    2.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0233    0.3765    1.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3411    0.8402    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    1.5632    1.5293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352    2.3467    2.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1717    3.4595    2.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6706    4.5446    1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7025    5.6725    1.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2602    6.2786    2.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    9.4985   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   10.8947   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    9.9123    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    7.2672    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    5.8711   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    7.0060   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    4.6934   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    5.4327    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    2.7373    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    3.0816   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    2.7083   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    2.5653   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.5963   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.4107   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.2945    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.2615   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.1179   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.3704    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -3.0679   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -3.2496   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -1.6905   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -1.8908   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -4.8588   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -4.4356    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -3.6149   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -3.1510    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -5.9525    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730   -4.5127    3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -3.8467    3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -5.3317    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -6.8629    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -7.5480    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -7.5547    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -2.4108    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.8467    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -0.6941    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.9381    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.7352    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.0754    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.0773    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    1.1249    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    2.7961    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    1.6699    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    3.8862    3.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    3.0517    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    5.0033    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    5.2602    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    5.5420    3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    6.6488    3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    7.1144    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6  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  1  0  0  0  0
 10 28  1  0  0  0  0
 32 31  1  0  0  0  0
  8  7  1  6  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  6  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  0  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 51  1  1  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
 32 33  1  0  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 79  1  1  0  0  0
 10  9  1  0  0  0  0
  8 10  1  0  0  0  0
 28 74  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 37  1  1  0  0  0
 32 80  1  6  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  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 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 16 52  1  6  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040412

> <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(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]44C([H])([H])[C@@]34C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h9,21-22,24-27H,8,10-19H2,1-7H3/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
VOVMNXXTOLKYOB-ZAMQWAALSA-N

> <FORMULA>
C31H50O2

> <MOLECULAR_WEIGHT>
454.739

> <EXACT_MASS>
454.38108085

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.627374715169935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
7.610786939666666

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003184723833185

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
136.7866

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    3.8137    9.8789   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    9.0066    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    9.3903    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    7.7413    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    6.7807    0.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4544    6.2136   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    5.0671   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    3.9863    0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0213    3.0158   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    2.4956    0.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4312    2.1627   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    0.6824   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -0.2901    0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2950   -0.6261   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -1.6214    0.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8481   -2.7822   -0.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4998   -2.3766   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -4.0712    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6174   -4.7744    3.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -6.9710    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -2.0441    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -0.8092    2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.3765    1.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3411    0.8402    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    1.5632    1.5293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352    2.3467    2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    3.4595    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    4.5446    1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7025    5.6725    1.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2602    6.2786    2.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    9.4985   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   10.8947   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    9.9123    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    7.2672    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    5.8711   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    7.0060   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    4.6934   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    5.4327    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    2.7373    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    3.0816   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    2.7083   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    2.5653   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.5963   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.4107   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.2945    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.2615   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.1179   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.3704    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -3.0679   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -3.2496   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -1.6905   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -1.8908   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -4.8588   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649   -4.4356    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -3.6149   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -3.1510    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -5.9525    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730   -4.5127    3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -3.8467    3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -5.3317    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -6.8629    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -7.5480    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -7.5547    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -2.4108    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -2.8467    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -0.6941    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.9381    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.7352    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.0754    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.0773    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    1.1249    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    2.7961    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    1.6699    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    3.8862    3.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    3.0517    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    5.0033    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    5.2602    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    5.5420    3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    6.6488    3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    7.1144    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6
 31 30  1  0
  5  4  1  0
 13 26  1  0
 30 29  1  0
 29 28  1  0
 10 28  1  0
 32 31  1  0
  8  7  1  6
 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  6
 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  0
 21 23  1  0
  6  5  1  0
 16 17  1  0
 26 27  1  1
 15 51  1  1
  6  7  1  0
  4  2  1  0
 32 33  1  0
  2  1  1  0
  5 32  1  0
  2  3  2  0
 31 79  1  1
 10  9  1  0
  8 10  1  0
 28 74  1  6
  6 38  1  0
  6 39  1  0
  5 37  1  1
 32 80  1  6
  7 40  1  0
  7 41  1  0
 30 77  1  0
 30 78  1  0
 29 75  1  0
 29 76  1  0
 12 46  1  0
 12 47  1  0
 11 44  1  0
 11 45  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 25 69  1  0
 25 70  1  0
 24 67  1  0
 24 68  1  0
 16 52  1  6
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 42  1  0
  9 43  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       3.814   9.879  -0.317  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.644   9.007   0.023  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.484   9.390   0.056  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.072   7.741   0.283  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.052   6.781   0.631  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.454   6.214  -0.662  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.485   5.067  -0.392  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.176   3.986   0.424  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.021   3.016  -0.359  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.761   2.496   0.320  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.431   2.163  -0.583  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.816   0.682  -0.758  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.082  -0.290   0.171  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.295  -0.626  -0.476  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.833  -1.621   0.504  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.848  -2.782  -0.531  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.500  -2.377  -1.858  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.523  -4.071   0.012  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.003  -3.930   0.383  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.566  -5.245   0.853  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.853  -5.616   2.116  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.617  -4.774   3.341  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.445  -6.971   2.402  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.198  -2.044   1.857  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.502  -0.809   2.447  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.023   0.377   1.589  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.341   0.840   2.189  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.021   1.563   1.529  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.135   2.347   2.844  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.172   3.459   2.722  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.671   4.545   1.763  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.703   5.673   1.498  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.260   6.279   2.793  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.312   9.498  -1.212  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.462  10.895  -0.519  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.508   9.912   0.526  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.265   7.267   1.223  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.267   5.871  -1.316  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.941   7.006  -1.219  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.123   4.693  -1.355  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.392   5.433   0.157  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.994   2.737   0.033  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.032   3.082  -1.443  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.304   2.708  -0.202  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.265   2.565  -1.590  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.902   0.596  -0.619  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.649   0.411  -1.807  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.899  -1.295   0.146  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.897   0.262  -0.680  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.167  -1.118  -1.445  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.884  -1.370   0.689  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.188  -3.068  -0.751  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.659  -3.250  -2.500  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.863  -1.690  -2.420  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.468  -1.891  -1.701  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.419  -4.859  -0.748  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.965  -4.436   0.883  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.585  -3.615  -0.490  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.144  -3.151   1.135  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.767  -5.952   0.048  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.573  -4.513   3.806  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.079  -3.847   3.134  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.020  -5.332   4.070  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.412  -6.863   2.905  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.777  -7.548   3.051  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.608  -7.555   1.490  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.972  -2.411   2.539  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.538  -2.847   1.733  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.269  -0.694   3.512  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.589  -0.938   2.381  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.736   1.735   1.705  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.120   0.075   2.135  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.239   1.077   3.255  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.018   1.125   1.374  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.177   2.796   3.126  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.430   1.670   3.655  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.330   3.886   3.719  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.134   3.052   2.392  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.798   5.003   2.252  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.558   5.260   0.945  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.839   5.542   3.359  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.454   6.649   3.435  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.936   7.114   2.585  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   32   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7    8    6   40   41                                             
CONECT    8    7   31    9   10                                             
CONECT    9    8   10   42   43                                             
CONECT   10   28   11    9    8                                             
CONECT   11   10   12   44   45                                             
CONECT   12   13   11   46   47                                             
CONECT   13   14   26   15   12                                             
CONECT   14   13   48   49   50                                             
CONECT   15   24   13   16   51                                             
CONECT   16   15   18   17   52                                             
CONECT   17   16   53   54   55                                             
CONECT   18   16   19   56   57                                             
CONECT   19   18   20   58   59                                             
CONECT   20   19   21   60                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   61   62   63                                             
CONECT   23   21   64   65   66                                             
CONECT   24   25   15   67   68                                             
CONECT   25   26   24   69   70                                             
CONECT   26   13   25   28   27                                             
CONECT   27   26   71   72   73                                             
CONECT   28   29   10   26   74                                             
CONECT   29   30   28   75   76                                             
CONECT   30   31   29   77   78                                             
CONECT   31   30   32    8   79                                             
CONECT   32   31   33    5   80                                             
CONECT   33   32   81   82   83                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₂

Average Mass

454.7390 Da

Monoisotopic Mass

454.38108 Da

IUPAC Name

(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

Traditional Name

(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-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(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]44C([H])([H])[C@@]34C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h9,21-22,24-27H,8,10-19H2,1-7H3/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1

InChI Key

VOVMNXXTOLKYOB-ZAMQWAALSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Goniophlebium mengtzeense	LOTUS Database	35616633
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	6.51	ALOGPS
logP	7.61	ChemAxon
logS	-7.5	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	136.79 m³·mol⁻¹	ChemAxon
Polarizability	57.63 Å³	ChemAxon
Number of Rings	5	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 4-demethylcycloartenol acetate (NP0040412)

MOL for NP0040412 (4-demethylcycloartenol acetate)

3D MOL for NP0040412 (4-demethylcycloartenol acetate)

3D SDF for NP0040412 (4-demethylcycloartenol acetate)

3D-SDF for NP0040412 (4-demethylcycloartenol acetate)

PDB for NP0040412 (4-demethylcycloartenol acetate)

3D PDB for NP0040412 (4-demethylcycloartenol acetate)

SMILES for NP0040412 (4-demethylcycloartenol acetate)

INCHI for NP0040412 (4-demethylcycloartenol acetate)

Structure for NP0040412 (4-demethylcycloartenol acetate)

3D Structure for NP0040412 (4-demethylcycloartenol acetate)