NP-MRD: Showing NP-Card for 5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol (NP0290579)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 21:19:53 UTC

Updated at

2022-09-09 21:19:53 UTC

NP-MRD ID

NP0290579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol

Description

5-{[14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. 5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol is found in Prunus mahaleb. 5-{[14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510522D          

 45 49  0  0  0  0            999 V2000
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1107   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1064   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9186   -0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6390   -1.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6365   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4548   -3.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1097   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1139   -3.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814   -3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172   -3.3612    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
    9.4943   -3.1278   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064   -1.6027   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.0633   -2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163   -1.1127   -0.3874 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1671   -1.7540    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3016    0.3812   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0463    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    0.7745   -0.4209 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8777    1.2514   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.1759    0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6032    2.6444    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    2.8989    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    1.5417    1.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0941    1.4135    1.0334 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5390    1.9945    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    1.7862    2.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.7049    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.6047    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    0.1443    0.4447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8431   -0.1243    0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    0.5330    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7879    2.0557    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378    0.0115    0.8517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6005    1.0873    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323   -1.1683    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9481   -1.4190    2.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1921   -0.2553    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0743   -0.8180   -1.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6443   -2.2449   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9640   -0.1081   -1.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -0.8382   -1.7723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9851   -2.1277   -1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295   -0.6260   -3.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    0.3572   -1.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5989    1.5593   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    0.2354   -1.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -1.1038    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -0.7892   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -0.3762    1.2227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7873   -1.5847    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -0.0668    1.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3648   -0.6490   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.4850   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.9484   -0.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9159    1.7763   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -3.5102   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   -3.5613   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1466   -3.4636   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -1.2661   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -0.0598   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -0.9539   -2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0731   -1.7875   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959   -1.4938   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -1.2855    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   -2.8159    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -1.7815    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1749    0.6163    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    0.7694   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.1559    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.8588    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.3584   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020    2.3175   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    0.7949   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.7702   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    0.6432    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    2.8171    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    3.3107   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    3.2919    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    3.6603    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    0.9588    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    1.8761    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    1.4611    3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    3.0655    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    2.6106    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -0.1454    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    1.5713    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    0.9091   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    2.3217    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497    2.5281   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    2.4098   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5352    0.6243    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9404    2.0003    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9156    1.1821    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5070   -2.0669    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166   -0.8998    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962   -2.2043    3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5710   -2.6818   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7473   -2.2109   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2081   -2.9157   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8304   -0.4103   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -2.2370   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -2.2608   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -3.0265   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1794   -1.4759   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668    1.2693   -3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6152    1.7530   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634    2.4533   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -0.3077   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -1.8952    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -1.5805   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.0437   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -1.7848   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -1.5319    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -1.7046    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -2.4687    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.4975    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.7380   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -0.1221   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -0.9084   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -1.0486    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    2.3619   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.5620   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    1.0985   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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
 17 18  1  0
 18 19  1  0
 19 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  6
 28 31  1  0
 31 32  1  0
 31 33  1  6
 31 34  1  0
 34 35  1  0
 34 36  1  6
 44 10  1  0
 34 21  1  0
 44 13  1  0
 41 14  1  0
 39 17  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  6
  5 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  6
  9 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  1
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  1
 14 71  1  6
 15 72  1  0
 15 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  6
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 40103  1  0
 40104  1  0
 40105  1  0
 41106  1  1
 42107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 45111  1  0
 45112  1  0
 45113  1  0
 22 78  1  0
 22 79  1  0
 22 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 32 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 35 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
M  END


  Mrv1533004241510522D          

 45 49  0  0  0  0            999 V2000
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1107   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1064   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9186   -0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6390   -1.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6365   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4548   -3.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1097   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1139   -3.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814   -3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172   -3.3612    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1(C)C(C)(CO)OC(C)(O)C(C)(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O6/c1-24(2)25(3)12-13-26(4)30-16-17-31-29-15-14-27-22-28(18-20-33(27,5)32(29)19-21-34(30,31)6)44-38(10)35(7,23-40)45-39(11,43)37(9,42)36(38,8)41/h14,24-26,28-32,40-43H,12-13,15-23H2,1-11H3

> <INCHI_KEY>
LLYWQHCOIOSCFV-UHFFFAOYSA-N

> <FORMULA>
C39H68O6

> <MOLECULAR_WEIGHT>
632.967

> <EXACT_MASS>
632.50158991

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
77.16999488155514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.999441880333331

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.50920407564696

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.027723308325081

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1160541262911767

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
181.15300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.023  -5.021   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.342  -3.066   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.007  -2.299   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.865  -1.618   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      20.381  -1.346   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      19.859  -3.330   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.390  -4.776   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.721  -4.002   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.382  -5.953   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.403  -5.958   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.738  -6.724   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.879  -7.406   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.885  -5.694   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.569  -7.201   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.459  -6.274   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   14   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10   13   28                                             
CONECT   28   27                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32   43                                             
CONECT   31   30                                                            
CONECT   32   30   33   34   36                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   30   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₈O₆

Average Mass

632.9670 Da

Monoisotopic Mass

632.50159 Da

IUPAC Name

5-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol

Traditional Name

5-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1(C)C(C)(CO)OC(C)(O)C(C)(O)C1(C)O

InChI Identifier

InChI=1S/C39H68O6/c1-24(2)25(3)12-13-26(4)30-16-17-31-29-15-14-27-22-28(18-20-33(27,5)32(29)19-21-34(30,31)6)44-38(10)35(7,23-40)45-39(11,43)37(9,42)36(38,8)41/h14,24-26,28-32,40-43H,12-13,15-23H2,1-11H3

InChI Key

LLYWQHCOIOSCFV-UHFFFAOYSA-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
Prunus mahaleb	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Delta-5-steroid
Hexose monosaccharide
Monosaccharide
Oxane
Tertiary alcohol
Hemiacetal
Polyol
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen 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	5.89	ALOGPS
logP	7	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	11.03	ChemAxon
pKa (Strongest Basic)	-3.1	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	8	ChemAxon
Refractivity	181.15 m³·mol⁻¹	ChemAxon
Polarizability	77.17 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol (NP0290579)

MOL for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

3D MOL for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

3D SDF for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

3D-SDF for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

PDB for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

3D PDB for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

SMILES for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

INCHI for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

Structure for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)

3D Structure for NP0290579 (5-{[1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-2,3,4-triol)