NP-MRD: Showing NP-Card for 1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol (NP0257541)

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Record Information

Version

2.0

Created at

2022-09-07 22:41:28 UTC

Updated at

2022-09-07 22:41:29 UTC

NP-MRD ID

NP0257541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol

Description

14-{5-[2-({3-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12,13-hexol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol is found in Crossaster papposus. 14-{5-[2-({3-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12,13-hexol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513082D          

 57 62  0  0  0  0            999 V2000
    1.0944  -11.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813  -11.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034  -11.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749  -12.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382  -13.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595  -12.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310  -13.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726  -12.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011  -11.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165  -11.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449  -10.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006  -10.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -9.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -8.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171  -10.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727  -10.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -9.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677  -10.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -9.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -8.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -9.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -9.6857    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
  3  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 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
 35 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 31 49  1  0  0  0  0
 36 49  1  0  0  0  0
 49 50  1  0  0  0  0
 21 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 15 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
   -8.6460    2.0474    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2537    1.9941    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1589    1.2911   -0.5982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5536    0.0861   -1.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7650   -0.6758   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161   -0.9330   -0.8363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3682   -0.4472    0.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4148    0.7952    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720    1.7902    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    1.8169    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    0.7729    0.1318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8828    1.0876    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    0.1645    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    0.5143    1.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1277    0.3806    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.4528    0.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7034   -0.3666   -0.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0026    0.9308   -1.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -1.3158   -0.9690 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4804   -1.2227   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -1.0060    0.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9049   -0.3358    1.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9578   -1.2197    2.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    1.0541    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    1.5020    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.3496    1.1084 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9840   -0.2338   -0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6450    0.8319   -1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -1.1540   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524   -1.6265    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7698   -2.5799   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900   -0.5203    0.7188 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9739   -0.3268   -0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6861   -0.3981   -1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077    0.9975    0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7482    1.0834   -0.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6747    2.1165   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236    1.7804   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927    0.7408    0.9684 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4439    1.3212    2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.8391   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    2.1544   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -0.3038   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -1.4359    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -2.6228    0.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1296   -3.7145    1.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1040   -4.8632    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -3.9204    2.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -4.9296    3.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362   -2.3793   -0.9830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2011   -3.2228   -1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6748   -0.7219   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4717   -0.1013   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6134    2.5426    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6877    1.0089    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9741    0.9521    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432    0.4238   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483   -0.4536   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -0.6744   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    2.0730   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    2.7331    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    2.8076    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    1.8005    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -0.1979    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    2.1412    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    1.0378    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.8823    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    0.3070   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.5752    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.3548    2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.3544    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4420   -2.3499   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.1107   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -2.0083    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.8625    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -1.9770    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -0.6472    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    1.2245    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8136    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    2.1381    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    2.1910    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -0.3647    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0257541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC2C(OCCC(CCC(C)C3C(O)C(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(O)CC43O)C(C)C)OC(C(O)CO)C2O)OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O16/c1-18(2)20(11-14-54-38-35(32(51)33(56-38)23(45)16-42)57-37-34(53-6)29(48)24(46)17-55-37)8-7-19(3)26-30(49)31(50)36-40(26,5)13-10-25-39(4)12-9-21(43)28(47)27(39)22(44)15-41(25,36)52/h18-38,42-52H,7-17H2,1-6H3

> <INCHI_KEY>
UHSTVDLSRBATIM-UHFFFAOYSA-N

> <FORMULA>
C41H72O16

> <MOLECULAR_WEIGHT>
821.011

> <EXACT_MASS>
820.482036238

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.13060322391762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6,8,10,12,13-hexol

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.3711493139999975

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.915467204094163

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455368239618451

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1715451999475723

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
201.6550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6,8,10,12,13-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       2.043 -22.291   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.898 -21.261   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.566 -21.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.886 -23.243   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.258 -24.274   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.351 -23.719   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.671 -25.225   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.496 -22.689   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.175 -21.182   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.711 -20.706   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.391 -19.200   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.535 -18.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.041 -18.490   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.668 -19.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.811 -17.156   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.781 -16.012   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.374 -16.638   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.040 -15.868   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.293 -16.638   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.627 -15.868   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.961 -16.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.294 -15.868   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.628 -16.638   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.962 -15.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.962 -14.328   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.295 -16.638   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.456 -18.170   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.312 -19.200   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.963 -18.490   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.589 -19.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.733 -17.156   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.702 -16.012   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.558 -14.981   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.178 -14.547   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.685 -14.227   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.715 -15.371   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.221 -15.051   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.191 -13.907   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.697 -13.586   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.204 -13.266   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.234 -14.411   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.740 -14.091   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.758 -15.875   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.789 -17.020   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.252 -16.196   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.776 -17.660   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.806 -18.805   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.270 -17.980   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.239 -16.836   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.763 -18.301   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.961 -18.178   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.294 -18.948   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.627 -18.948   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.343 -16.995   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.969 -15.588   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.248 -18.241   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.780 -18.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   54                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   51                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   49                                                  
CONECT   32   31   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36   38   39   45                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   31   36   50                                             
CONECT   50   49                                                            
CONECT   51   21   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   15   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₂O₁₆

Average Mass

821.0110 Da

Monoisotopic Mass

820.48204 Da

IUPAC Name

14-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6,8,10,12,13-hexol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(OC2C(OCCC(CCC(C)C3C(O)C(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(O)CC43O)C(C)C)OC(C(O)CO)C2O)OCC(O)C1O

InChI Identifier

InChI=1S/C41H72O16/c1-18(2)20(11-14-54-38-35(32(51)33(56-38)23(45)16-42)57-37-34(53-6)29(48)24(46)17-55-37)8-7-19(3)26-30(49)31(50)36-40(26,5)13-10-25-39(4)12-9-21(43)28(47)27(39)22(44)15-41(25,36)52/h18-38,42-52H,7-17H2,1-6H3

InChI Key

UHSTVDLSRBATIM-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
Crossaster papposus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
3-hydroxysteroid
16-hydroxysteroid
4-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary 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	-0.37	ALOGPS
logP	-1.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	201.66 m³·mol⁻¹	ChemAxon
Polarizability	89.13 Å³	ChemAxon
Number of Rings	6	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

14428274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol (NP0257541)

MOL for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D MOL for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D SDF for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D-SDF for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

PDB for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D PDB for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

SMILES for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

INCHI for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

Structure for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D Structure for NP0257541 (1-{5-[2-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-5-(1,2-dihydroxyethyl)-4-hydroxyoxolan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)