NP-MRD: Showing NP-Card for (2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate (NP0198787)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 17:17:55 UTC

Updated at

2022-09-04 17:17:55 UTC

NP-MRD ID

NP0198787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate

Description

Fern-9(11)-en-20alpha-ol palmitate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate is found in Goniophlebium mengtzeense. Based on a literature review very few articles have been published on Fern-9(11)-en-20alpha-ol palmitate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219172D          

 48 52  0  0  1  0            999 V2000
    4.9524    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6682    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3827    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0971    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2406    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6695    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6695    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3840    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3840    7.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7165    6.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9715    5.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7965    5.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6169    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2090    5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    4.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9715    4.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3840    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    3.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9715    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7340    2.2732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3215    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0840    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3215    2.9877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9090    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7340    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3215    4.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7340    5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    5.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1465    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0514    6.6302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8360    6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0076    7.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4491    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  6  0  0  0
 22 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   12.3657    3.3418    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8062    1.9059    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6900    1.0643    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1779   -0.3525    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1631   -1.2311    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -1.2473    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212   -1.7377   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019   -1.9179   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2714   -0.8080   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    0.0024   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -0.7982    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -1.6005   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -0.8372   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -1.8292   -2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.2071   -3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -0.2920   -2.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.9473   -2.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.7440   -1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    0.0714   -1.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6670   -0.2053   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    0.3560   -0.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7923   -0.3297    0.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1544   -1.7376    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    0.4595    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    0.4585    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    0.9246    0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3212    2.4548    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573    0.6935    0.6348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6470    1.6251    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1119    1.3502    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5695    0.5449    0.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0536    0.3336    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8869    1.5591    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4112   -0.3423    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4108   -0.6320   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1846   -1.1572   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4059    0.0050   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0052    1.0045   -0.8450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4041    2.4030   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    1.0049   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    1.2852   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    1.3265   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.3151   -0.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5178   -0.9745   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -0.0567    0.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6811   -0.9087    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -2.3223    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.7711    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6252    3.4125   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9342    3.7201    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2580    3.9563    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025    1.8674    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0590    1.5008   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876    1.4890    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8173    1.1686    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1190   -0.3414    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5481   -0.7828    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5010   -2.3025    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -0.8684    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5151   -0.2280    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -1.9432    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7743   -2.7379   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9619   -1.0404   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696   -2.4084   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675   -2.7767   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476   -0.0560   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695   -1.1687   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    0.7199   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915    0.6538   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681   -1.3984    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -0.0184    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -2.1226    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -2.4263   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.1073   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145   -0.2633   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -2.5119   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -2.4873   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.5884   -4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.9354   -3.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    1.1467   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.3815   -2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -1.2967   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    1.4358   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.0487    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.7928    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -2.4356   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    1.5021    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    0.0616    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    1.2115    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -0.4972    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973    2.9299   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    2.7616    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    2.7913    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353   -0.3215    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470    1.5031    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5345    2.6983    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    2.2823    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3580    0.7247    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1303   -0.4872    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9027    1.2975    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1163    1.8182   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5494    2.4151    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3418   -0.9615    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6189   -0.9921    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6065    0.4988    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9910   -1.4964   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0193   -0.1100   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6054   -1.8780   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5807   -1.7152   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5263   -0.3672   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0738    0.5014   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901    2.3589   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6647    3.0464   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    2.9179   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002    1.4997   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    2.3065   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.9032   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -1.7121   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -1.4543   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -0.8889   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.9826    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.4171    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.6304    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -3.0431    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -2.6227   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.7750    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    0.2197    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.6246    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 22 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 19  1  0
 43 21  1  0
 43 26  1  0
 40 28  1  0
 38 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 19 80  1  1
 20 81  1  0
 20 82  1  0
 21 83  1  1
 23 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 27 91  1  0
 27 92  1  0
 27 93  1  0
 28 94  1  1
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  1
 33100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 39112  1  0
 39113  1  0
 39114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 44118  1  0
 44119  1  0
 44120  1  0
 45121  1  1
 46122  1  0
 47123  1  0
 47124  1  0
 47125  1  0
 48126  1  0
 48127  1  0
 48128  1  0
M  END


  Mrv1652309042219172D          

 48 52  0  0  1  0            999 V2000
    4.9524    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6682    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3827    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0971    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2406    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6695    8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6695    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3840    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3840    7.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7165    6.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9715    5.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7965    5.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6169    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2090    5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    4.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9715    4.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3840    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    3.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9715    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7340    2.2732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3215    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1782    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0840    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3215    2.9877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9090    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7340    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3215    4.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7340    5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    5.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1465    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0514    6.6302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8360    6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0076    7.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4491    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  6  0  0  0
 22 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@]3(C)[C@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)C4=CC[C@@]23C)[C@H]1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-24-40(47)48-37-33-39-44(7,41(37)34(2)3)31-32-45(8)36-25-26-38-42(4,5)28-23-29-43(38,6)35(36)27-30-46(39,45)9/h27,34,36-39,41H,10-26,28-33H2,1-9H3/t36-,37-,38-,39+,41-,43+,44-,45+,46-/m0/s1

> <INCHI_KEY>
WMPNLPCMQVREAH-MWSIIRQUSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.144

> <EXACT_MASS>
664.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.01718879355082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6R,7S,9R,10S,14S,19S)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-7-yl hexadecanoate

> <JCHEM_LOGP>
14.233212983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042192933349163

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.64920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,7S,9R,10S,14S,19S)-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-7-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.245  14.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.578  15.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.912  14.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.246  15.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.579  14.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.913  15.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.247  14.822   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.580  15.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.914  14.822   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.248  15.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.581  14.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.915  15.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.249  14.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.582  15.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.916  14.822   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.250  15.592   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.250  17.132   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.583  14.822   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      30.583  13.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.338  12.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.813  10.912   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.353  10.912   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.885  11.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.123   9.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.353   8.244   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.813   8.244   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.583   6.911   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.043   6.911   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.813   5.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.043   4.243   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.503   4.243   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.733   2.910   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.181   2.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.466   1.393   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.193   2.910   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.423   4.243   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.193   5.577   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.733   5.577   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.963   6.911   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.503   6.911   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.733   8.244   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.503   9.578   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.043   9.578   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.273  10.912   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.829  12.376   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.294  12.852   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.614  14.359   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.438  11.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23   24   45                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   43                                             
CONECT   27   26                                                            
CONECT   28   26   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   28   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   21   26   44                                             
CONECT   44   43                                                            
CONECT   45   22   19   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
Fern-9(11)-en-20a-ol palmitate	Generator
Fern-9(11)-en-20a-ol palmitic acid	Generator
Fern-9(11)-en-20alpha-ol palmitic acid	Generator
Fern-9(11)-en-20α-ol palmitate	Generator
Fern-9(11)-en-20α-ol palmitic acid	Generator

Chemical Formula

C₄₆H₈₀O₂

Average Mass

665.1440 Da

Monoisotopic Mass

664.61583 Da

IUPAC Name

(1R,2R,5S,6R,7S,9R,10S,14S,19S)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-7-yl hexadecanoate

Traditional Name

(1R,2R,5S,6R,7S,9R,10S,14S,19S)-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-12-en-7-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@]3(C)[C@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)C4=CC[C@@]23C)[C@H]1C(C)C

InChI Identifier

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-24-40(47)48-37-33-39-44(7,41(37)34(2)3)31-32-45(8)36-25-26-38-42(4,5)28-23-29-43(38,6)35(36)27-30-46(39,45)9/h27,34,36-39,41H,10-26,28-33H2,1-9H3/t36-,37-,38-,39+,41-,43+,44-,45+,46-/m0/s1

InChI Key

WMPNLPCMQVREAH-MWSIIRQUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Goniophlebium mengtzeense	LOTUS Database	35616633

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
Steroid ester
Steroid
Delta-5-steroid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	14.23	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	205.65 m³·mol⁻¹	ChemAxon
Polarizability	89.02 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101712259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate (NP0198787)

MOL for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

3D MOL for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

3D SDF for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

3D-SDF for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

PDB for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

3D PDB for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

SMILES for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

INCHI for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

Structure for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)

3D Structure for NP0198787 ((2s,3r,3as,5ar,5br,7as,11as,13as,13br)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-2-yl hexadecanoate)