NP-MRD: Showing NP-Card for yunnanterpene D (NP0043387)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:48:31 UTC

Updated at

2021-06-30 00:19:02 UTC

NP-MRD ID

NP0043387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

yunnanterpene D

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2375497 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. yunnanterpene D is found in Cimicifuga yunnanensis. It was first documented in 2013 (Nian, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2375497.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

 84 89  0  0  0  0            999 V2000
   -1.6771   -2.8694    4.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -2.0064    3.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1782   -0.8423    3.9680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0916    0.3746    4.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2782    0.0924    4.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    1.2309    5.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6338    2.3613    5.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3897    3.3548    6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.1014    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.5770    4.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4099    1.1747    5.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.8156    2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.1370    2.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2481    0.4049    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -0.8098   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3089   -1.5495   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.5891   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -1.5493   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -2.8231   -1.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6772   -2.9567   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2916   -3.7128    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5716    0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4847   -0.8346    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.5619    1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0870   -1.3802   -3.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3510   -0.8354   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.7345   -4.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3346   -2.5972   -5.9982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6491   -1.7048   -6.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2164   -1.6489   -8.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.2840   -6.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063    0.6117   -6.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.3865   -6.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.4262   -4.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2042    0.9073   -3.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8026    0.6920   -2.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1392   -3.1637    4.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.3511    4.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.7902    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.6640    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.5365    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.1986    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    1.4886    5.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.9178    6.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.8852    6.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    4.1173    6.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    2.8723    7.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    2.4809    3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    2.1453    4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.9462    6.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.1886    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.2035    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    0.8537    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -2.4763   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -0.9166   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.7994    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.9182   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.6983   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -3.5403   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -4.5724    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -0.7032   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.3965    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.1637    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -2.2679    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.6870   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.1139   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.5357   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -3.2382   -4.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.4063   -4.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -2.2300   -6.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -3.5923   -6.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -2.2078   -6.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.2825   -8.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.1318   -6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.5621   -5.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.8617   -7.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.4250   -6.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4113   -7.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.1545   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.9090   -4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.6029   -4.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.4165   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.5574   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.6990   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 22 15  1  0  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 25 27  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 24 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 34  1  0  0  0  0
  7 10  1  0  0  0  0
 10  4  1  0  0  0  0
 28 29  1  0  0  0  0
 24  2  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4 12  1  6  0  0  0
  4  5  1  0  0  0  0
 25 18  1  0  0  0  0
 31 32  1  1  0  0  0
 34 35  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 36 17  1  0  0  0  0
 15 16  1  6  0  0  0
 18 17  2  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  6  0  0  0
 28 27  1  0  0  0  0
 24 64  1  6  0  0  0
 18 19  1  0  0  0  0
 22 23  1  1  0  0  0
 17 15  1  0  0  0  0
 25 26  1  1  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 10 49  1  6  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  6  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 34 80  1  6  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 20 59  1  6  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 13 51  1  1  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 40  1  6  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 30 73  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 11 50  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 21 60  1  0  0  0  0
M  END

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
   -1.6771   -2.8694    4.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -2.0064    3.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1782   -0.8423    3.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.3746    4.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2782    0.0924    4.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    1.2309    5.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    2.3613    5.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3897    3.3548    6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.1014    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.5770    4.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4099    1.1747    5.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.8156    2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.1370    2.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2481    0.4049    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -0.8098   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3089   -1.5495   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.5891   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -1.5493   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -2.8231   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.9567   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2916   -3.7128    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5716    0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4847   -0.8346    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.5619    1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0870   -1.3802   -3.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3510   -0.8354   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.7345   -4.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -2.5972   -5.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -1.7048   -6.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2164   -1.6489   -8.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.2840   -6.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063    0.6117   -6.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.3865   -6.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.4262   -4.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2042    0.9073   -3.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    0.6920   -2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -3.1637    4.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.3511    4.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.7902    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.6640    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.5365    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.1986    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    1.4886    5.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.9178    6.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.8852    6.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    4.1173    6.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    2.8723    7.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    2.4809    3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    2.1453    4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.9462    6.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.1886    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.2035    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    0.8537    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -2.4763   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -0.9166   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.7994    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.9182   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.6983   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -3.5403   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -4.5724    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -0.7032   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.3965    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.1637    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -2.2679    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.6870   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.1139   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.5357   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -3.2382   -4.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.4063   -4.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -2.2300   -6.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -3.5923   -6.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -2.2078   -6.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.2825   -8.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.1318   -6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.5621   -5.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.8617   -7.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.4250   -6.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4113   -7.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.1545   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.9090   -4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.6029   -4.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.4165   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.5574   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.6990   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 22 15  1  0
 29 31  1  0
 31 34  1  0
 25 27  1  0
 15 14  1  0
 14 13  1  0
 24 22  1  0
 24 13  1  0
 25 34  1  0
  7 10  1  0
 10  4  1  0
 28 29  1  0
 24  2  1  0
 13 12  1  0
  4  3  1  0
  3  2  1  0
  4 12  1  6
  4  5  1  0
 25 18  1  0
 31 32  1  1
 34 35  1  0
 31 33  1  0
 35 36  1  0
 29 30  1  0
 36 17  1  0
 15 16  1  6
 18 17  2  0
  2  1  1  0
 10 11  1  0
  5  6  1  0
  7  8  1  0
  6  7  1  0
  7  9  1  6
 28 27  1  0
 24 64  1  6
 18 19  1  0
 22 23  1  1
 17 15  1  0
 25 26  1  1
 22 20  1  0
 20 21  1  0
  6 43  1  0
  6 44  1  0
 10 49  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  6
 27 68  1  0
 27 69  1  0
 34 80  1  6
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 20 59  1  6
 19 57  1  0
 19 58  1  0
 14 52  1  0
 14 53  1  0
 13 51  1  1
  3 41  1  0
  3 42  1  0
  2 40  1  6
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 30 73  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 11 50  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 21 60  1  0
M  END


  Mrv1652306212102483D          

 84 89  0  0  0  0            999 V2000
   -1.6771   -2.8694    4.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -2.0064    3.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1782   -0.8423    3.9680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0916    0.3746    4.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2782    0.0924    4.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    1.2309    5.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6338    2.3613    5.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3897    3.3548    6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.1014    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.5770    4.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4099    1.1747    5.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.8156    2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.1370    2.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2481    0.4049    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -0.8098   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3089   -1.5495   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.5891   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -1.5493   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -2.8231   -1.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6772   -2.9567   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2916   -3.7128    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5716    0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4847   -0.8346    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.5619    1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0870   -1.3802   -3.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3510   -0.8354   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.7345   -4.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3346   -2.5972   -5.9982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6491   -1.7048   -6.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2164   -1.6489   -8.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.2840   -6.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063    0.6117   -6.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.3865   -6.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.4262   -4.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2042    0.9073   -3.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8026    0.6920   -2.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1392   -3.1637    4.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.3511    4.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.7902    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.6640    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.5365    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.1986    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    1.4886    5.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.9178    6.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.8852    6.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    4.1173    6.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    2.8723    7.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    2.4809    3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    2.1453    4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.9462    6.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.1886    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.2035    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    0.8537    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -2.4763   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -0.9166   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.7994    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.9182   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.6983   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -3.5403   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -4.5724    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -0.7032   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.3965    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.1637    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -2.2679    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.6870   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.1139   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.5357   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -3.2382   -4.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.4063   -4.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -2.2300   -6.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -3.5923   -6.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -2.2078   -6.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.2825   -8.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.1318   -6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.5621   -5.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.8617   -7.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.4250   -6.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4113   -7.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.1545   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.9090   -4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.6029   -4.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.4165   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.5574   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.6990   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 22 15  1  0  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 25 27  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 24 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 34  1  0  0  0  0
  7 10  1  0  0  0  0
 10  4  1  0  0  0  0
 28 29  1  0  0  0  0
 24  2  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4 12  1  6  0  0  0
  4  5  1  0  0  0  0
 25 18  1  0  0  0  0
 31 32  1  1  0  0  0
 34 35  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 36 17  1  0  0  0  0
 15 16  1  6  0  0  0
 18 17  2  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  6  0  0  0
 28 27  1  0  0  0  0
 24 64  1  6  0  0  0
 18 19  1  0  0  0  0
 22 23  1  1  0  0  0
 17 15  1  0  0  0  0
 25 26  1  1  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 10 49  1  6  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  6  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 34 80  1  6  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 20 59  1  6  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 13 51  1  1  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 40  1  6  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 30 73  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 11 50  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 21 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2(OC([H])([H])[C@@]1(O[H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[C@]3(C4=C(C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C2([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C4([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-16-13-30(24(33)28(6,34)15-35-30)36-19-14-27(5)17-8-9-20-25(2,3)21(31)10-11-26(20,4)18(17)12-22(32)29(27,7)23(16)19/h16,19-24,31-34H,8-15H2,1-7H3/t16-,19+,20+,21+,22-,23+,24-,26-,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
BIXXLFVSLLLVKL-AQKLCLBQSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.23949889373032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,2'S,3R,4S,4'S,8'R,9'R,10'R,11'R,14'S,17'S,19'R)-2',4,8',10',14',18',18'-heptamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-ene-3,4,11',17'-tetrol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.809865909666665

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.886000494693388

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099221415230119

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806739201135145

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
137.46300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,2'S,3R,4S,4'S,8'R,9'R,10'R,11'R,14'S,17'S,19'R)-2',4,8',10',14',18',18'-heptamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-ene-3,4,11',17'-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
   -1.6771   -2.8694    4.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -2.0064    3.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1782   -0.8423    3.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.3746    4.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2782    0.0924    4.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    1.2309    5.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    2.3613    5.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3897    3.3548    6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.1014    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.5770    4.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4099    1.1747    5.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.8156    2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.1370    2.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2481    0.4049    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -0.8098   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3089   -1.5495   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.5891   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -1.5493   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -2.8231   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.9567   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2916   -3.7128    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5716    0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4847   -0.8346    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.5619    1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0870   -1.3802   -3.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3510   -0.8354   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.7345   -4.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -2.5972   -5.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -1.7048   -6.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2164   -1.6489   -8.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.2840   -6.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063    0.6117   -6.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.3865   -6.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.4262   -4.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2042    0.9073   -3.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    0.6920   -2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -3.1637    4.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.3511    4.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.7902    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.6640    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.5365    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.1986    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    1.4886    5.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.9178    6.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.8852    6.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    4.1173    6.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    2.8723    7.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    2.4809    3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    2.1453    4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.9462    6.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.1886    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.2035    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    0.8537    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -2.4763   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -0.9166   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.7994    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.9182   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.6983   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -3.5403   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -4.5724    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -0.7032   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.3965    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.1637    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -2.2679    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.6870   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.1139   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.5357   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -3.2382   -4.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.4063   -4.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -2.2300   -6.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -3.5923   -6.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -2.2078   -6.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.2825   -8.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.1318   -6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.5621   -5.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.8617   -7.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.4250   -6.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4113   -7.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.1545   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.9090   -4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.6029   -4.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.4165   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.5574   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.6990   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 22 15  1  0
 29 31  1  0
 31 34  1  0
 25 27  1  0
 15 14  1  0
 14 13  1  0
 24 22  1  0
 24 13  1  0
 25 34  1  0
  7 10  1  0
 10  4  1  0
 28 29  1  0
 24  2  1  0
 13 12  1  0
  4  3  1  0
  3  2  1  0
  4 12  1  6
  4  5  1  0
 25 18  1  0
 31 32  1  1
 34 35  1  0
 31 33  1  0
 35 36  1  0
 29 30  1  0
 36 17  1  0
 15 16  1  6
 18 17  2  0
  2  1  1  0
 10 11  1  0
  5  6  1  0
  7  8  1  0
  6  7  1  0
  7  9  1  6
 28 27  1  0
 24 64  1  6
 18 19  1  0
 22 23  1  1
 17 15  1  0
 25 26  1  1
 22 20  1  0
 20 21  1  0
  6 43  1  0
  6 44  1  0
 10 49  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  6
 27 68  1  0
 27 69  1  0
 34 80  1  6
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 20 59  1  6
 19 57  1  0
 19 58  1  0
 14 52  1  0
 14 53  1  0
 13 51  1  1
  3 41  1  0
  3 42  1  0
  2 40  1  6
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 30 73  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 11 50  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 21 60  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.677  -2.869   4.091  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.790  -2.006   3.176  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.178  -0.842   3.968  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.092   0.375   4.079  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.278   0.092   4.835  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.576   1.231   5.665  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.634   2.361   5.252  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.390   3.355   6.378  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.201   3.101   4.158  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.406   1.577   4.785  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.410   1.175   5.889  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.461   0.816   2.769  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.204  -0.137   2.014  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.248   0.405   0.562  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.951  -0.810  -0.337  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.309  -1.550  -0.556  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.399  -0.589  -1.743  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.638  -1.549  -2.331  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.234  -2.823  -1.575  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.677  -2.957  -0.095  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.292  -3.713   0.632  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.890  -1.572   0.544  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.485  -0.835   0.640  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.590  -1.562   1.936  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.087  -1.380  -3.774  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.351  -0.835  -3.601  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.030  -2.735  -4.525  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.335  -2.597  -5.998  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.649  -1.705  -6.746  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.216  -1.649  -8.105  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.796  -0.284  -6.125  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.406   0.612  -6.490  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.037   0.387  -6.782  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.052  -0.426  -4.576  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.204   0.907  -3.827  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.803   0.692  -2.436  0.00  0.00           C+0
HETATM   37  H   UNK     0      -1.139  -3.164   4.998  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.593  -2.351   4.387  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.972  -3.790   3.575  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.032  -2.664   2.875  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.746  -0.537   3.462  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.112  -1.199   4.964  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.630   1.489   5.526  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.418   0.918   6.702  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.315   3.885   6.633  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.667   4.117   6.068  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.015   2.872   7.287  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.290   2.481   3.404  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.211   2.145   4.079  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.945   1.946   6.146  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.220  -0.189   2.424  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.509   1.204   0.423  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.226   0.854   0.351  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.198  -2.476  -1.129  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.005  -0.917  -1.121  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.821  -1.799   0.377  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.859  -2.918  -1.614  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.629  -3.698  -2.105  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.603  -3.540  -0.047  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.388  -4.572   0.187  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.967  -0.703  -0.333  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.193  -1.397   1.257  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.403   0.164   1.077  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.426  -2.268   1.846  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.871  -0.687  -4.545  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.376   0.114  -3.056  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.973  -1.536  -3.030  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.004  -3.238  -4.454  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.702  -3.406  -4.060  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.360  -2.230  -6.119  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.338  -3.592  -6.462  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.625  -2.208  -6.742  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.942  -1.283  -8.637  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.367   0.132  -6.304  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.387   1.562  -5.948  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.399   0.862  -7.558  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.161   1.425  -6.460  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.956   0.411  -7.874  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.958  -0.155  -6.535  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.043  -0.909  -4.517  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.857   1.603  -4.363  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.239   1.417  -3.734  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.533   1.557  -1.821  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.896   0.699  -2.530  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2   24    3    1   40                                             
CONECT    3    4    2   41   42                                             
CONECT    4   10    3   12    5                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   43   44                                             
CONECT    7   10    8    6    9                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   48                                                       
CONECT   10    7    4   11   49                                             
CONECT   11   10   50                                                       
CONECT   12   13    4                                                       
CONECT   13   14   24   12   51                                             
CONECT   14   15   13   52   53                                             
CONECT   15   22   14   16   17                                             
CONECT   16   15   54   55   56                                             
CONECT   17   36   18   15                                                  
CONECT   18   25   17   19                                                  
CONECT   19   20   18   57   58                                             
CONECT   20   19   22   21   59                                             
CONECT   21   20   60                                                       
CONECT   22   15   24   23   20                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   13    2   64                                             
CONECT   25   27   34   18   26                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   28   68   69                                             
CONECT   28   29   27   70   71                                             
CONECT   29   31   28   30   72                                             
CONECT   30   29   73                                                       
CONECT   31   29   34   32   33                                             
CONECT   32   31   74   75   76                                             
CONECT   33   31   77   78   79                                             
CONECT   34   31   25   35   80                                             
CONECT   35   34   36   81   82                                             
CONECT   36   35   17   83   84                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  178    0
END

RDKit          3D

84 89  0  0  0  0  0  0  0  0999 V2000
   -1.6771   -2.8694    4.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -2.0064    3.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1782   -0.8423    3.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.3746    4.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2782    0.0924    4.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    1.2309    5.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    2.3613    5.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3897    3.3548    6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    3.1014    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.5770    4.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4099    1.1747    5.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.8156    2.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.1370    2.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2481    0.4049    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -0.8098   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3089   -1.5495   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.5891   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -1.5493   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -2.8231   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.9567   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2916   -3.7128    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5716    0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4847   -0.8346    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.5619    1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0870   -1.3802   -3.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3510   -0.8354   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.7345   -4.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -2.5972   -5.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -1.7048   -6.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2164   -1.6489   -8.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.2840   -6.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063    0.6117   -6.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.3865   -6.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -0.4262   -4.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2042    0.9073   -3.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    0.6920   -2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -3.1637    4.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.3511    4.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.7902    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -2.6640    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.5365    3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.1986    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    1.4886    5.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.9178    6.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.8852    6.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    4.1173    6.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    2.8723    7.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    2.4809    3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    2.1453    4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.9462    6.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.1886    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.2035    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    0.8537    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -2.4763   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -0.9166   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -1.7994    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.9182   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -3.6983   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -3.5403   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -4.5724    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -0.7032   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.3965    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.1637    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -2.2679    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.6870   -4.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.1139   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.5357   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -3.2382   -4.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.4063   -4.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -2.2300   -6.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -3.5923   -6.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -2.2078   -6.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.2825   -8.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.1318   -6.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.5621   -5.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.8617   -7.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.4250   -6.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4113   -7.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.1545   -6.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.9090   -4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.6029   -4.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.4165   -3.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.5574   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.6990   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 22 15  1  0
 29 31  1  0
 31 34  1  0
 25 27  1  0
 15 14  1  0
 14 13  1  0
 24 22  1  0
 24 13  1  0
 25 34  1  0
  7 10  1  0
 10  4  1  0
 28 29  1  0
 24  2  1  0
 13 12  1  0
  4  3  1  0
  3  2  1  0
  4 12  1  6
  4  5  1  0
 25 18  1  0
 31 32  1  1
 34 35  1  0
 31 33  1  0
 35 36  1  0
 29 30  1  0
 36 17  1  0
 15 16  1  6
 18 17  2  0
  2  1  1  0
 10 11  1  0
  5  6  1  0
  7  8  1  0
  6  7  1  0
  7  9  1  6
 28 27  1  0
 24 64  1  6
 18 19  1  0
 22 23  1  1
 17 15  1  0
 25 26  1  1
 22 20  1  0
 20 21  1  0
  6 43  1  0
  6 44  1  0
 10 49  1  6
 28 70  1  0
 28 71  1  0
 29 72  1  6
 27 68  1  0
 27 69  1  0
 34 80  1  6
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 20 59  1  6
 19 57  1  0
 19 58  1  0
 14 52  1  0
 14 53  1  0
 13 51  1  1
  3 41  1  0
  3 42  1  0
  2 40  1  6
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 30 73  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 11 50  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 21 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.7080 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

(2S,2'S,3R,4S,4'S,8'R,9'R,10'R,11'R,14'S,17'S,19'R)-2',4,8',10',14',18',18'-heptamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-ene-3,4,11',17'-tetrol

Traditional Name

(2S,2'S,3R,4S,4'S,8'R,9'R,10'R,11'R,14'S,17'S,19'R)-2',4,8',10',14',18',18'-heptamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan]-1'(13')-ene-3,4,11',17'-tetrol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]2(OC([H])([H])[C@@]1(O[H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[C@]3(C4=C(C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C2([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C4([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O6/c1-16-13-30(24(33)28(6,34)15-35-30)36-19-14-27(5)17-8-9-20-25(2,3)21(31)10-11-26(20,4)18(17)12-22(32)29(27,7)23(16)19/h16,19-24,31-34H,8-15H2,1-7H3/t16-,19+,20+,21+,22-,23+,24-,26-,27+,28+,29-,30+/m1/s1

InChI Key

BIXXLFVSLLLVKL-AQKLCLBQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Actaea yunnanensis	JEOL database	Nian, Y., et al, J. Nat. Prod. 76, 896 (2013)

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
24-hydroxysteroid
3-hydroxysteroid
14-alpha-methylsteroid
12-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Steroid
Ketal
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.99	ALOGPS
logP	2.81	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	137.46 m³·mol⁻¹	ChemAxon
Polarizability	58.24 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30844144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71713401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nian, Y., et al. (2013). Nian, Y., et al, J. Nat. Prod. 76, 896 (2013). J. Nat. Prod..

Showing NP-Card for yunnanterpene D (NP0043387)

MOL for NP0043387 (yunnanterpene D)

3D MOL for NP0043387 (yunnanterpene D)

3D SDF for NP0043387 (yunnanterpene D)

3D-SDF for NP0043387 (yunnanterpene D)

PDB for NP0043387 (yunnanterpene D)

3D PDB for NP0043387 (yunnanterpene D)

SMILES for NP0043387 (yunnanterpene D)

INCHI for NP0043387 (yunnanterpene D)

Structure for NP0043387 (yunnanterpene D)

3D Structure for NP0043387 (yunnanterpene D)