NP-MRD: Showing NP-Card for methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate (NP0030542)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:52:29 UTC

Updated at

2021-06-29 23:58:34 UTC

NP-MRD ID

NP0030542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3109254 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate is found in Mentha villosa. methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate was first documented in 1997 (Monte, F. J. Q., et al.). Based on a literature review very few articles have been published on CHEMBL3109254.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123523D          

 95 99  0  0  0  0            999 V2000
    3.1059   -0.3249    5.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.6191    5.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.0655    3.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7324    3.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    2.0996    3.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    3.4496    4.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882    3.6898    5.1197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3454    3.7607    4.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6947    5.2177    4.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    3.2877    5.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.8846    3.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4482    1.6544    3.3006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.5980    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.3370    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.4536    1.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8826   -1.3764    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2937   -2.6390   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7457   -3.9732   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.7413   -0.6376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4281   -3.7155   -1.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8636   -3.5124   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -4.6000   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011   -4.1910   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -5.7465   -1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -3.4150   -3.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3630   -4.4570   -3.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -4.2313   -4.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -5.4181   -5.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -3.2204   -4.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.3297   -3.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7072   -4.7294   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -2.7544   -4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -2.3475   -2.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6969   -2.0829   -2.1303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0474   -0.8327   -1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6105   -0.8768    0.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5706   -1.8620    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.6062    0.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0420    1.6790    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.0597    0.9572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4320    2.2941    1.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2867   -1.2117    5.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.1343    6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.6321    6.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    4.2922    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.4873    4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    2.8872    5.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    4.6143    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    5.6257    3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    5.8650    5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    5.2875    3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    3.3683    5.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    2.2422    5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    3.8914    6.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    3.4959    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.5761    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    1.1844    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.3179    3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -1.4392    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -2.3836    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.5663   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -4.8254   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.2270   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -3.9787    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -3.0318    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.7482   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -4.7488   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -3.4806   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -5.0728   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049   -3.7505   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -2.4505   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -6.3002   -4.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -5.5857   -6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -5.2272   -6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -5.3396   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -5.2961   -4.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -4.6674   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.7156   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -3.3285   -5.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -2.7842   -4.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.3822   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -2.9403   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.8978   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6536   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.0022   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.8968    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -1.8274    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.6491    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.8305   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.4363   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    2.6639    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    0.2642    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.2682   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    3.1616    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.5266    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0  0  0  0
 41  5  1  0  0  0  0
 20 25  1  0  0  0  0
 30 31  1  1  0  0  0
  6  7  1  0  0  0  0
 17 18  1  1  0  0  0
 12 57  1  1  0  0  0
 17 16  1  0  0  0  0
  5  3  1  1  0  0  0
 33 34  1  0  0  0  0
  3  2  1  0  0  0  0
 34 35  1  0  0  0  0
 30 32  1  0  0  0  0
 16 36  1  0  0  0  0
 25 26  1  0  0  0  0
 36 35  1  0  0  0  0
 11 12  1  0  0  0  0
 36 37  1  1  0  0  0
 12  5  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 38 40  1  0  0  0  0
 20 19  1  0  0  0  0
  8  9  1  6  0  0  0
 25 30  1  0  0  0  0
  8 10  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 36 38  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  1  0  0  0  0
 14 15  1  0  0  0  0
 27 29  2  0  0  0  0
 13 38  1  0  0  0  0
 21 22  1  0  0  0  0
 30 33  1  0  0  0  0
 22 23  1  0  0  0  0
 17 19  1  0  0  0  0
 22 24  2  0  0  0  0
 17 33  1  0  0  0  0
 38 39  1  6  0  0  0
  5  6  1  0  0  0  0
  3  4  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 20 67  1  1  0  0  0
 25 71  1  6  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 33 81  1  6  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 16 61  1  6  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    3.1059   -0.3249    5.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.6191    5.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.0655    3.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7324    3.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    2.0996    3.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    3.4496    4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    3.6898    5.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    3.7607    4.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6947    5.2177    4.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    3.2877    5.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.8846    3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.6544    3.3006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.5980    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.3370    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.4536    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.3764    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2937   -2.6390   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7457   -3.9732   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.7413   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -3.7155   -1.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8636   -3.5124   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -4.6000   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011   -4.1910   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -5.7465   -1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -3.4150   -3.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3630   -4.4570   -3.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -4.2313   -4.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -5.4181   -5.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -3.2204   -4.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.3297   -3.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7072   -4.7294   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -2.7544   -4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -2.3475   -2.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6969   -2.0829   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.8327   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -0.8768    0.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5706   -1.8620    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.6062    0.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0420    1.6790    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.0597    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.2941    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -1.2117    5.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.1343    6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.6321    6.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    4.2922    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.4873    4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    2.8872    5.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    4.6143    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    5.6257    3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    5.8650    5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    5.2875    3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    3.3683    5.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    2.2422    5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    3.8914    6.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    3.4959    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.5761    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    1.1844    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.3179    3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -1.4392    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -2.3836    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.5663   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -4.8254   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.2270   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -3.9787    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -3.0318    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.7482   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -4.7488   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -3.4806   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -5.0728   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049   -3.7505   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -2.4505   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -6.3002   -4.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -5.5857   -6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -5.2272   -6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -5.3396   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -5.2961   -4.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -4.6674   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.7156   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -3.3285   -5.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -2.7842   -4.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.3822   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -2.9403   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.8978   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6536   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.0022   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.8968    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -1.8274    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.6491    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.8305   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.4363   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    2.6639    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    0.2642    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.2682   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    3.1616    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.5266    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0
 41  5  1  0
 20 25  1  0
 30 31  1  1
  6  7  1  0
 17 18  1  1
 12 57  1  1
 17 16  1  0
  5  3  1  1
 33 34  1  0
  3  2  1  0
 34 35  1  0
 30 32  1  0
 16 36  1  0
 25 26  1  0
 36 35  1  0
 11 12  1  0
 36 37  1  1
 12  5  1  0
 11  8  1  0
  7  8  1  0
 38 40  1  0
 20 19  1  0
  8  9  1  6
 25 30  1  0
  8 10  1  0
 16 15  1  0
 20 21  1  0
 36 38  1  0
 26 27  1  0
 13 14  2  0
 27 28  1  0
 14 15  1  0
 27 29  2  0
 13 38  1  0
 21 22  1  0
 30 33  1  0
 22 23  1  0
 17 19  1  0
 22 24  2  0
 17 33  1  0
 38 39  1  6
  5  6  1  0
  3  4  2  0
 13 12  1  0
  2  1  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 11 55  1  0
 11 56  1  0
 20 67  1  1
 25 71  1  6
 19 65  1  0
 19 66  1  0
 33 81  1  6
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 16 61  1  6
 14 58  1  0
 15 59  1  0
 15 60  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306192123523D          

 95 99  0  0  0  0            999 V2000
    3.1059   -0.3249    5.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.6191    5.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.0655    3.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7324    3.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    2.0996    3.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    3.4496    4.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882    3.6898    5.1197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3454    3.7607    4.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6947    5.2177    4.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    3.2877    5.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.8846    3.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4482    1.6544    3.3006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.5980    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.3370    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.4536    1.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8826   -1.3764    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2937   -2.6390   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7457   -3.9732   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.7413   -0.6376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4281   -3.7155   -1.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8636   -3.5124   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -4.6000   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011   -4.1910   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -5.7465   -1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -3.4150   -3.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3630   -4.4570   -3.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -4.2313   -4.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -5.4181   -5.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -3.2204   -4.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.3297   -3.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7072   -4.7294   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -2.7544   -4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -2.3475   -2.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6969   -2.0829   -2.1303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0474   -0.8327   -1.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6105   -0.8768    0.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5706   -1.8620    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.6062    0.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0420    1.6790    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.0597    0.9572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4320    2.2941    1.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2867   -1.2117    5.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.1343    6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.6321    6.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    4.2922    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.4873    4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    2.8872    5.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    4.6143    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    5.6257    3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    5.8650    5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    5.2875    3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    3.3683    5.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    2.2422    5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    3.8914    6.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    3.4959    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.5761    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    1.1844    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.3179    3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -1.4392    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -2.3836    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.5663   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -4.8254   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.2270   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -3.9787    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -3.0318    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.7482   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -4.7488   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -3.4806   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -5.0728   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049   -3.7505   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -2.4505   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -6.3002   -4.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -5.5857   -6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -5.2272   -6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -5.3396   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -5.2961   -4.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -4.6674   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.7156   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -3.3285   -5.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -2.7842   -4.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.3822   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -2.9403   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.8978   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6536   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.0022   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.8968    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -1.8274    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.6491    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.8305   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.4363   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    2.6639    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    0.2642    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.2682   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    3.1616    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.5266    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0  0  0  0
 41  5  1  0  0  0  0
 20 25  1  0  0  0  0
 30 31  1  1  0  0  0
  6  7  1  0  0  0  0
 17 18  1  1  0  0  0
 12 57  1  1  0  0  0
 17 16  1  0  0  0  0
  5  3  1  1  0  0  0
 33 34  1  0  0  0  0
  3  2  1  0  0  0  0
 34 35  1  0  0  0  0
 30 32  1  0  0  0  0
 16 36  1  0  0  0  0
 25 26  1  0  0  0  0
 36 35  1  0  0  0  0
 11 12  1  0  0  0  0
 36 37  1  1  0  0  0
 12  5  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 38 40  1  0  0  0  0
 20 19  1  0  0  0  0
  8  9  1  6  0  0  0
 25 30  1  0  0  0  0
  8 10  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 36 38  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  1  0  0  0  0
 14 15  1  0  0  0  0
 27 29  2  0  0  0  0
 13 38  1  0  0  0  0
 21 22  1  0  0  0  0
 30 33  1  0  0  0  0
 22 23  1  0  0  0  0
 17 19  1  0  0  0  0
 22 24  2  0  0  0  0
 17 33  1  0  0  0  0
 38 39  1  6  0  0  0
  5  6  1  0  0  0  0
  3  4  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 20 67  1  1  0  0  0
 25 71  1  6  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 33 81  1  6  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 16 61  1  6  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030542

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-21(36)40-25-20-32(7)26(31(5,6)28(25)41-22(2)37)13-14-34(9)27(32)12-11-23-24-19-30(3,4)15-17-35(24,29(38)39-10)18-16-33(23,34)8/h11,24-28H,12-20H2,1-10H3/t24-,25+,26-,27+,28-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
ROHJAYQXFRNZHR-UBFFDPSBSA-N

> <FORMULA>
C35H54O6

> <MOLECULAR_WEIGHT>
570.811

> <EXACT_MASS>
570.392039459

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.52346777936692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
6.548074702999999

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56255067649879

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
158.05810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    3.1059   -0.3249    5.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.6191    5.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.0655    3.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7324    3.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    2.0996    3.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    3.4496    4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    3.6898    5.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    3.7607    4.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6947    5.2177    4.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    3.2877    5.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.8846    3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.6544    3.3006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.5980    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.3370    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.4536    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.3764    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2937   -2.6390   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7457   -3.9732   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.7413   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -3.7155   -1.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8636   -3.5124   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -4.6000   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011   -4.1910   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -5.7465   -1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -3.4150   -3.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3630   -4.4570   -3.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -4.2313   -4.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -5.4181   -5.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -3.2204   -4.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.3297   -3.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7072   -4.7294   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -2.7544   -4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -2.3475   -2.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6969   -2.0829   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.8327   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -0.8768    0.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5706   -1.8620    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.6062    0.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0420    1.6790    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.0597    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.2941    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -1.2117    5.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.1343    6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.6321    6.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    4.2922    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.4873    4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    2.8872    5.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    4.6143    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    5.6257    3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    5.8650    5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    5.2875    3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    3.3683    5.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    2.2422    5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    3.8914    6.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    3.4959    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.5761    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    1.1844    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.3179    3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -1.4392    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -2.3836    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.5663   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -4.8254   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.2270   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -3.9787    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -3.0318    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.7482   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -4.7488   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -3.4806   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -5.0728   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049   -3.7505   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -2.4505   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -6.3002   -4.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -5.5857   -6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -5.2272   -6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -5.3396   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -5.2961   -4.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -4.6674   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.7156   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -3.3285   -5.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -2.7842   -4.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.3822   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -2.9403   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.8978   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6536   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.0022   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.8968    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -1.8274    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.6491    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.8305   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.4363   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    2.6639    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    0.2642    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.2682   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    3.1616    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.5266    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0
 41  5  1  0
 20 25  1  0
 30 31  1  1
  6  7  1  0
 17 18  1  1
 12 57  1  1
 17 16  1  0
  5  3  1  1
 33 34  1  0
  3  2  1  0
 34 35  1  0
 30 32  1  0
 16 36  1  0
 25 26  1  0
 36 35  1  0
 11 12  1  0
 36 37  1  1
 12  5  1  0
 11  8  1  0
  7  8  1  0
 38 40  1  0
 20 19  1  0
  8  9  1  6
 25 30  1  0
  8 10  1  0
 16 15  1  0
 20 21  1  0
 36 38  1  0
 26 27  1  0
 13 14  2  0
 27 28  1  0
 14 15  1  0
 27 29  2  0
 13 38  1  0
 21 22  1  0
 30 33  1  0
 22 23  1  0
 17 19  1  0
 22 24  2  0
 17 33  1  0
 38 39  1  6
  5  6  1  0
  3  4  2  0
 13 12  1  0
  2  1  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 11 55  1  0
 11 56  1  0
 20 67  1  1
 25 71  1  6
 19 65  1  0
 19 66  1  0
 33 81  1  6
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 16 61  1  6
 14 58  1  0
 15 59  1  0
 15 60  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.106  -0.325   5.859  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.299   0.619   5.154  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.846   1.065   3.989  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.957   0.732   3.591  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.940   2.100   3.286  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.143   3.450   4.039  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.088   3.690   5.120  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.345   3.761   4.538  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.695   5.218   4.177  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.342   3.288   5.614  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.485   2.885   3.263  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.448   1.654   3.301  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.066   0.598   2.257  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.841  -0.337   2.606  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.340  -1.454   1.740  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.883  -1.376   0.268  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.294  -2.639  -0.621  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.746  -3.973  -0.057  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.845  -2.741  -0.638  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.428  -3.716  -1.671  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.864  -3.512  -1.605  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.662  -4.600  -1.762  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.101  -4.191  -1.678  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.282  -5.747  -1.950  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.917  -3.415  -3.094  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.363  -4.457  -3.998  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.490  -4.231  -4.722  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.784  -5.418  -5.587  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.177  -3.220  -4.682  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.357  -3.330  -3.195  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.707  -4.729  -3.151  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.028  -2.754  -4.603  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.823  -2.348  -2.090  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.697  -2.083  -2.130  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.047  -0.833  -1.320  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.611  -0.877   0.170  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.571  -1.862   0.903  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.712   0.606   0.860  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.042   1.679   0.019  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.197   1.060   0.957  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.432   2.294   1.830  0.00  0.00           C+0
HETATM   42  H   UNK     0       3.287  -1.212   5.244  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.050   0.134   6.168  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.561  -0.632   6.756  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.108   4.292   3.337  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.139   3.487   4.500  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.159   2.887   5.864  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.326   4.614   5.661  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.007   5.626   3.441  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.661   5.865   5.061  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.702   5.287   3.752  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.376   3.368   5.260  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.167   2.242   5.890  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.254   3.891   6.524  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.244   3.496   2.387  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.530   2.576   3.134  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.249   1.184   4.273  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.272  -0.318   3.606  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.435  -1.439   1.782  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.020  -2.384   2.216  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.484  -0.566  -0.166  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.386  -4.825  -0.296  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.244  -4.227  -0.441  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.683  -3.979   1.032  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.219  -3.032   0.353  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.279  -1.748  -0.824  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.200  -4.749  -1.392  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.332  -3.481  -2.476  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.736  -5.073  -1.803  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.305  -3.751  -0.699  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.336  -2.450  -3.413  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.949  -6.300  -4.963  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.956  -5.586  -6.280  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.691  -5.227  -6.168  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.071  -5.340  -2.324  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.925  -5.296  -4.065  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.383  -4.667  -3.077  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.364  -1.716  -4.696  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.520  -3.329  -5.397  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.044  -2.784  -4.819  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.287  -1.382  -2.355  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.276  -2.940  -1.778  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.031  -1.898  -3.156  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.127  -0.654  -1.397  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.567   0.002  -1.838  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.431  -2.897   0.603  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.460  -1.827   1.991  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.620  -1.649   0.673  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.419   1.831  -0.962  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.097   1.436  -0.135  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.029   2.664   0.489  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.826   0.264   1.360  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.588   1.268  -0.046  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.943   3.162   1.372  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.505   2.527   1.821  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   41    3   12    6                                             
CONECT    6    7    5   45   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8   11    7    9   10                                             
CONECT    9    8   49   50   51                                             
CONECT   10    8   52   53   54                                             
CONECT   11   12    8   55   56                                             
CONECT   12   57   11    5   13                                             
CONECT   13   14   38   12                                                  
CONECT   14   13   15   58                                                  
CONECT   15   16   14   59   60                                             
CONECT   16   17   36   15   61                                             
CONECT   17   18   16   19   33                                             
CONECT   18   17   62   63   64                                             
CONECT   19   20   17   65   66                                             
CONECT   20   25   19   21   67                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   68   69   70                                             
CONECT   24   22                                                            
CONECT   25   20   26   30   71                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   72   73   74                                             
CONECT   29   27                                                            
CONECT   30   31   32   25   33                                             
CONECT   31   30   75   76   77                                             
CONECT   32   30   78   79   80                                             
CONECT   33   34   30   17   81                                             
CONECT   34   33   35   82   83                                             
CONECT   35   34   36   84   85                                             
CONECT   36   16   35   37   38                                             
CONECT   37   36   86   87   88                                             
CONECT   38   40   36   13   39                                             
CONECT   39   38   89   90   91                                             
CONECT   40   41   38   92   93                                             
CONECT   41   40    5   94   95                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  198    0
END

RDKit          3D

95 99  0  0  0  0  0  0  0  0999 V2000
    3.1059   -0.3249    5.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.6191    5.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.0655    3.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7324    3.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    2.0996    3.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    3.4496    4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    3.6898    5.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    3.7607    4.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6947    5.2177    4.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    3.2877    5.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    2.8846    3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.6544    3.3006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.5980    2.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.3370    2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.4536    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.3764    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2937   -2.6390   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7457   -3.9732   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.7413   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -3.7155   -1.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8636   -3.5124   -1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -4.6000   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011   -4.1910   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -5.7465   -1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -3.4150   -3.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3630   -4.4570   -3.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -4.2313   -4.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -5.4181   -5.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -3.2204   -4.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.3297   -3.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7072   -4.7294   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -2.7544   -4.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -2.3475   -2.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6969   -2.0829   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.8327   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -0.8768    0.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5706   -1.8620    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.6062    0.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0420    1.6790    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.0597    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.2941    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -1.2117    5.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.1343    6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.6321    6.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    4.2922    3.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.4873    4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    2.8872    5.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    4.6143    5.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    5.6257    3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    5.8650    5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    5.2875    3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    3.3683    5.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    2.2422    5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    3.8914    6.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    3.4959    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.5761    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    1.1844    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.3179    3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -1.4392    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -2.3836    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.5663   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -4.8254   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.2270   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -3.9787    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -3.0318    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.7482   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -4.7488   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -3.4806   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -5.0728   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049   -3.7505   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -2.4505   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -6.3002   -4.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -5.5857   -6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -5.2272   -6.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -5.3396   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -5.2961   -4.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -4.6674   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.7156   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -3.3285   -5.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -2.7842   -4.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.3822   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -2.9403   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.8978   -3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.6536   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.0022   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.8968    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -1.8274    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.6491    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.8305   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.4363   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    2.6639    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    0.2642    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.2682   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    3.1616    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.5266    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0
 41  5  1  0
 20 25  1  0
 30 31  1  1
  6  7  1  0
 17 18  1  1
 12 57  1  1
 17 16  1  0
  5  3  1  1
 33 34  1  0
  3  2  1  0
 34 35  1  0
 30 32  1  0
 16 36  1  0
 25 26  1  0
 36 35  1  0
 11 12  1  0
 36 37  1  1
 12  5  1  0
 11  8  1  0
  7  8  1  0
 38 40  1  0
 20 19  1  0
  8  9  1  6
 25 30  1  0
  8 10  1  0
 16 15  1  0
 20 21  1  0
 36 38  1  0
 26 27  1  0
 13 14  2  0
 27 28  1  0
 14 15  1  0
 27 29  2  0
 13 38  1  0
 21 22  1  0
 30 33  1  0
 22 23  1  0
 17 19  1  0
 22 24  2  0
 17 33  1  0
 38 39  1  6
  5  6  1  0
  3  4  2  0
 13 12  1  0
  2  1  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 11 55  1  0
 11 56  1  0
 20 67  1  1
 25 71  1  6
 19 65  1  0
 19 66  1  0
 33 81  1  6
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 16 61  1  6
 14 58  1  0
 15 59  1  0
 15 60  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₆

Average Mass

570.8110 Da

Monoisotopic Mass

570.39204 Da

IUPAC Name

methyl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

methyl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C35H54O6/c1-21(36)40-25-20-32(7)26(31(5,6)28(25)41-22(2)37)13-14-34(9)27(32)12-11-23-24-19-30(3,4)15-17-35(24,29(38)39-10)18-16-33(23,34)8/h11,24-28H,12-20H2,1-10H3/t24-,25+,26-,27+,28-,32-,33+,34+,35-/m0/s1

InChI Key

ROHJAYQXFRNZHR-UBFFDPSBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Mentha x villosa	JEOL database	Monte, F. J. Q., et al, Magn. Reson. Chem. 35, 802 (1997)

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
Tricarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
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	6.87	ALOGPS
logP	6.55	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	158.06 m³·mol⁻¹	ChemAxon
Polarizability	66.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10257841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14633364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Monte, F. J. Q., et al. (1997). Monte, F. J. Q., et al, Magn. Reson. Chem. 35, 802 (1997). Mag. Reson. Chem..

Showing NP-Card for methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate (NP0030542)

MOL for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

3D MOL for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

3D SDF for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

3D-SDF for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

PDB for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

3D PDB for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

SMILES for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

INCHI for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

Structure for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)

3D Structure for NP0030542 (methyl 2alpha,3beta-di-O-acetylolean-12-en-28-oate)