NP-MRD: Showing NP-Card for 3β-acetoxyfern-9(11)-en-19-one (NP0008823)

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Record Information

Version

2.0

Created at

2020-12-09 06:19:09 UTC

Updated at

2021-07-15 17:01:31 UTC

NP-MRD ID

NP0008823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β-acetoxyfern-9(11)-en-19-one

Provided By

NPAtlas

Description

3Beta-acetoxyfern-9(11)-en-19-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3β-acetoxyfern-9(11)-en-19-one is found in Pyxine berteriana. 3β-acetoxyfern-9(11)-en-19-one was first documented in 2009 (PMID: 19848435). Based on a literature review very few articles have been published on 3beta-acetoxyfern-9(11)-en-19-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120283D          

 85 89  0  0  0  0            999 V2000
   -8.1911    1.7939   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474    1.6719   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
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    4.3927    1.3485   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    2.4651   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0463   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.7301   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -1.0312   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.2071   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.6328   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -1.7019    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.9362    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -2.7741    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.1049   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.8222    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -2.5360   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.6697   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.8956   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.1459   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -2.9189   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -1.9789   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.9775    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -0.1444   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -1.8592   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -0.5667   -2.2071 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  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 33  5  1  0
 32  8  1  0
 29 10  1  0
 27 13  1  0
 23 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  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
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  1
 20 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END


  Mrv1652307012120283D          

 85 89  0  0  0  0            999 V2000
   -8.1911    1.7939   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474    1.6719   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950    2.4798   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596    0.6949   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.4959    0.0760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6430    0.6038    1.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1598    0.5665    1.7667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4854   -0.6430    1.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6699   -1.8763    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.3083    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.3363    2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.6864    2.1361 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5740    0.6525    0.6956 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8636    1.7554   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.7372    0.7837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6272    1.9755    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    2.9433    1.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    1.7711    1.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1997    0.5694    0.0880 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2806    0.8989   -0.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5463    1.1052   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -0.2908   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    0.4540   -0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5491    1.4134   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.9161   -0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9664   -1.0974   -1.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2129   -0.7292    0.1814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5256   -1.7986    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.7494   -0.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7915   -2.1184   -0.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2038   -1.9280   -0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9076   -0.8009   -0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3813   -0.8295   -0.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0925   -2.0025    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -0.8307   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6668    0.8090   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844    2.4332   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6812    2.2973   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    1.2836   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    1.6335    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -0.1791    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    0.4856    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.4801    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.6538    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.1547    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -2.7667    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.6392    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.1046    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    1.7568    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    2.0207    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    1.6014   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.6810    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.0613    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    2.6812    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    1.4584    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -0.3433    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    1.8296   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    0.5438    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    2.1669    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    0.7639   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -0.3250   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987   -0.1970   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732   -1.1934   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    1.3485   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    2.4651   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0463   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.7301   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -1.0312   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.2071   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.6328   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -1.7019    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.9362    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -2.7741    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.1049   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.8222    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -2.5360   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.6697   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.8956   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.1459   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -2.9189   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -1.9789   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.9775    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -0.1444   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -1.8592   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -0.5667   -2.2071 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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 33  5  1  0  0  0  0
 32  8  1  0  0  0  0
 29 10  1  0  0  0  0
 27 13  1  0  0  0  0
 23 15  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  6  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
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  1  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  1  0  0  0
 20 57  1  6  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 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
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  6  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  6  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O3/c1-19(2)23-18-24(34)27-30(23,7)16-17-31(8)22-10-11-25-28(4,5)26(35-20(3)33)13-14-29(25,6)21(22)12-15-32(27,31)9/h12,19,22-23,25-27H,10-11,13-18H2,1-9H3/t22-,23+,25-,26-,27+,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
JSANFJCENIDTSC-XSPVRDDTSA-N

> <FORMULA>
C32H50O3

> <MOLECULAR_WEIGHT>
482.749

> <EXACT_MASS>
482.37599547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.02784973096915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,6R,9R,10S,14S,17S,19R)-2,5,10,14,18,18-hexamethyl-8-oxo-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-yl acetate

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
6.907987677666664

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.867625848587059

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
141.7996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,6R,9R,10S,14S,17S,19R)-6-isopropyl-2,5,10,14,18,18-hexamethyl-8-oxopentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -8.1911    1.7939   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474    1.6719   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950    2.4798   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596    0.6949   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.4959    0.0760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6430    0.6038    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.5665    1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -0.6430    1.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6699   -1.8763    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.3083    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.3363    2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.6864    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    0.6525    0.6956 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8636    1.7554   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.7372    0.7837 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1097    2.9433    1.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    1.7711    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.5694    0.0880 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2806    0.8989   -0.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5463    1.1052   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5256   -1.7986    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.7494   -0.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2038   -1.9280   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -0.8009   -0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3813   -0.8295   -0.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0925   -2.0025    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -0.8307   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6668    0.8090   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844    2.4332   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6812    2.2973   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    1.2836   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    1.6335    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -0.1791    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    0.4856    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.4801    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.6538    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.1547    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -2.7667    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.6392    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.1046    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    1.7568    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    2.0207    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    1.6014   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.6810    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.0613    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    2.6812    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    1.4584    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -0.3433    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    1.8296   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    0.5438    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    2.1669    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    0.7639   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -0.3250   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987   -0.1970   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732   -1.1934   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    1.3485   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    2.4651   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0463   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.7301   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -1.0312   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.2071   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.6328   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -1.7019    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.9362    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -2.7741    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.1049   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.8222    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -2.5360   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.6697   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.8956   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.1459   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -2.9189   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -1.9789   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.9775    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -0.1444   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -1.8592   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -0.5667   -2.2071 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  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 33  5  1  0
 32  8  1  0
 29 10  1  0
 27 13  1  0
 23 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  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
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  1
 20 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
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                                  
HETATM    1  C   UNK     0      -8.191   1.794  -1.411  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.747   1.672  -1.100  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.895   2.480  -1.591  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.260   0.695  -0.278  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.917   0.496   0.076  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.643   0.604   1.535  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.160   0.567   1.767  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.485  -0.643   1.179  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.670  -1.876   2.002  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.010  -0.308   1.141  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.425   0.336   2.132  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.026   0.686   2.136  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.574   0.653   0.696  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.864   1.755  -0.011  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.026   0.737   0.784  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.627   1.976   1.256  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.110   2.943   1.710  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.083   1.771   1.044  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.200   0.569   0.088  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.281   0.899  -0.872  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.546   1.105  -0.018  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.634  -0.291  -1.773  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.807   0.454  -0.475  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.549   1.413  -1.583  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.449  -0.916  -0.939  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.966  -1.097  -1.069  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.213  -0.729   0.181  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.526  -1.799   1.203  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.268  -0.749  -0.075  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.792  -2.118  -0.428  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.204  -1.928  -0.954  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.908  -0.801  -0.259  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.381  -0.830  -0.460  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.093  -2.002   0.105  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.626  -0.831  -1.975  0.00  0.00           C+0
HETATM   36  H   UNK     0      -8.667   0.809  -1.603  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.384   2.433  -2.283  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.681   2.297  -0.535  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.326   1.284  -0.439  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.979   1.634   1.856  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.101  -0.179   2.155  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.023   0.486   2.885  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.662   1.480   1.399  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.377  -1.654   2.855  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.710  -2.155   2.529  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.980  -2.767   1.444  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.994   0.639   2.996  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.628   0.105   2.826  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.082   1.757   2.457  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.121   2.021   0.481  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.640   1.601  -1.056  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.469   2.681   0.075  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.365  -0.061   1.515  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.507   2.681   0.597  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.574   1.458   1.986  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.466  -0.343   0.632  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.165   1.830  -1.432  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.472   0.544   0.932  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.684   2.167   0.242  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.445   0.764  -0.540  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.057  -0.325  -2.692  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.699  -0.197  -2.047  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.473  -1.193  -1.137  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.393   1.349  -2.303  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.436   2.465  -1.278  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.671   1.046  -2.193  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.910  -1.730  -0.354  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.869  -1.031  -1.981  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.800  -2.207  -1.207  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.535  -0.633  -1.973  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.985  -1.702   2.138  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.590  -1.936   1.403  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.185  -2.774   0.746  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.464  -0.105  -0.945  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.821  -2.822   0.402  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.210  -2.536  -1.301  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.174  -1.670  -2.053  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.702  -2.896  -0.887  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.561   0.146  -0.776  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.646  -2.919  -0.276  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.143  -1.979  -0.313  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.232  -1.978   1.204  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.911  -0.144  -2.462  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.361  -1.859  -2.307  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.675  -0.567  -2.207  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   33   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   10   32                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   11   29                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13   48   49                                             
CONECT   13   12   14   15   27                                             
CONECT   14   13   50   51   52                                             
CONECT   15   13   16   23   53                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   54   55                                             
CONECT   19   18   20   23   56                                             
CONECT   20   19   21   22   57                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   61   62   63                                             
CONECT   23   19   24   25   15                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   26   67   68                                             
CONECT   26   25   27   69   70                                             
CONECT   27   26   28   29   13                                             
CONECT   28   27   71   72   73                                             
CONECT   29   27   30   10   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   32   77   78                                             
CONECT   32   31   33    8   79                                             
CONECT   33   32   34   35    5                                             
CONECT   34   33   80   81   82                                             
CONECT   35   33   83   84   85                                             
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   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
   -8.1911    1.7939   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474    1.6719   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950    2.4798   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596    0.6949   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.4959    0.0760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6430    0.6038    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.5665    1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -0.6430    1.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6699   -1.8763    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.3083    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.3363    2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.6864    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    0.6525    0.6956 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8636    1.7554   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.7372    0.7837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6272    1.9755    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    2.9433    1.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    1.7711    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.5694    0.0880 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2806    0.8989   -0.8720 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5463    1.1052   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -0.2908   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    0.4540   -0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5491    1.4134   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.9161   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.0974   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.7292    0.1814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5256   -1.7986    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.7494   -0.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7915   -2.1184   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -1.9280   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -0.8009   -0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3813   -0.8295   -0.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0925   -2.0025    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -0.8307   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6668    0.8090   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844    2.4332   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6812    2.2973   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    1.2836   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    1.6335    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -0.1791    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    0.4856    2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.4801    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.6538    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9798   -2.7667    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.6392    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.1046    2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    1.7568    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    2.0207    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    1.6014   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.6810    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -0.0613    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    2.6812    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    1.4584    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660   -0.3433    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    1.8296   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    0.5438    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    2.1669    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    0.7639   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -0.3250   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987   -0.1970   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732   -1.1934   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    1.3485   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    2.4651   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0463   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.7301   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -1.0312   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.2071   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.6328   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -1.7019    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.9362    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -2.7741    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.1049   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.8222    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -2.5360   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.6697   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.8956   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.1459   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -2.9189   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -1.9789   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.9775    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -0.1444   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -1.8592   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -0.5667   -2.2071 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  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  6
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 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
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 32  8  1  0
 29 10  1  0
 27 13  1  0
 23 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  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
 11 47  1  0
 12 48  1  0
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 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 18 54  1  0
 18 55  1  0
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 20 57  1  6
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 28 73  1  0
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 32 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3b-Acetoxyfern-9(11)-en-19-one	Generator
3Β-acetoxyfern-9(11)-en-19-one	Generator
(1R,2R,5R,6R,9R,10S,14S,17S,19R)-2,5,10,14,18,18-Hexamethyl-8-oxo-6-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-12-en-17-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₀O₃

Average Mass

482.7490 Da

Monoisotopic Mass

482.37600 Da

IUPAC Name

(1R,2R,5R,6R,9R,10S,14S,17S,19R)-2,5,10,14,18,18-hexamethyl-8-oxo-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-yl acetate

Traditional Name

(1R,2R,5R,6R,9R,10S,14S,17S,19R)-6-isopropyl-2,5,10,14,18,18-hexamethyl-8-oxopentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-17-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC(=O)[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@@]21C)OC(C)=O

InChI Identifier

InChI=1S/C32H50O3/c1-19(2)23-18-24(34)27-30(23,7)16-17-31(8)22-10-11-25-28(4,5)26(35-20(3)33)13-14-29(25,6)21(22)12-15-32(27,31)9/h12,19,22-23,25-27H,10-11,13-18H2,1-9H3/t22-,23+,25-,26-,27+,29+,30+,31+,32-/m0/s1

InChI Key

JSANFJCENIDTSC-XSPVRDDTSA-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
Pyxine berteriana	NPAtlas	19848435

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxosteroid
15-oxosteroid
Steroid
Delta-5-steroid
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.69	ALOGPS
logP	6.91	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.8 m³·mol⁻¹	ChemAxon
Polarizability	59.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004009

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44557221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maier MS, Rosso ML, Fazio AT, Adler MT, Bertoni MD: Fernene triterpenoids from the lichen Pyxine berteriana. J Nat Prod. 2009 Oct;72(10):1902-4. doi: 10.1021/np900442y. [PubMed:19848435 ]

Showing NP-Card for 3β-acetoxyfern-9(11)-en-19-one (NP0008823)

MOL for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

3D MOL for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

3D SDF for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

3D-SDF for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

PDB for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

3D PDB for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

SMILES for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

INCHI for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

Structure for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)

3D Structure for NP0008823 (3β-acetoxyfern-9(11)-en-19-one)