NP-MRD: Showing NP-Card for 4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate (NP0251703)

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Record Information

Version

2.0

Created at

2022-09-07 14:58:23 UTC

Updated at

2022-09-07 14:58:23 UTC

NP-MRD ID

NP0251703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate

Description

4,5-Bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate is found in Lycopodiella inundata. 4,5-Bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515212D          

 64 70  0  0  0  0            999 V2000
   -2.8111   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -2.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356   -1.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568   -3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1616   -3.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   -2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -3.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9478   -4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7362   -4.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3409   -4.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1573   -5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7621   -6.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785   -6.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1833   -7.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902   -7.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3690   -5.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7642   -5.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685   -3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -4.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897   -4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9780   -4.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0061   -5.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -2.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753   -3.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7965   -4.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  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
 14 16  1  0  0  0  0
 16 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
 19 21  1  0  0  0  0
 19 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
 13 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 37 46  1  0  0  0  0
 31 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 28 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 14 57  1  0  0  0  0
 57 58  1  0  0  0  0
 10 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
  8 61  1  0  0  0  0
 61 62  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
M  END

     RDKit          3D

136142  0  0  0  0  0  0  0  0999 V2000
   17.3306   -1.1218   -2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8870   -1.0665   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1112   -0.6903   -3.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2846   -1.4049   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9076   -1.3111   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3231   -0.1742   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9482   -0.1018   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1064   -1.1349   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   -1.1034   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   -0.0382   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -0.0360   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -1.1311   -0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    1.0146    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.9085    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8713    1.8781   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    1.7810   -1.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    1.7681    0.0306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3015    0.4953    0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.3645    0.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1884    0.1369    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.0848    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -1.0347    0.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6503   -2.2604    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.9744   -0.9520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0830   -1.9492   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -2.4916   -1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -1.5834   -1.4231 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6906   -2.4909   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -1.8469   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4805   -1.0960    0.2185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7580   -0.3773    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6227   -0.9606    1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6365    1.1120    0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.5217    2.5461   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7490   -1.0351    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3225   -0.4684   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    2.2307    1.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9367    3.5861    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    4.5341    2.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    5.9636    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    4.1233    2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    1.3240    1.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6419    2.0042    2.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    1.5420    3.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    2.2176    4.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.4925    4.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324   -2.2997   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921   -2.3787   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5448   -1.5469   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8491   -1.7939   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8013   -0.1183   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8930    0.7149   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4874    0.8271   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916   -1.9826   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    0.8596   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -0.1243   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    2.9050   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    1.5926   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3337    1.0465    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7650   -0.0527    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.9904    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -2.4566    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -3.1800    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251515212D          

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M  END
> <DATABASE_ID>
NP0251703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2(C)C(CC=C3CC4(C)CCC5C(C)(C)C(CCC5(C)C4CCC23)OC2OCC(OC(=O)C=CC3=CC=C(OC(C)=O)C=C3)C(OC(C)=O)C2OC(C)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C52H72O12/c1-30(53)59-36-16-12-34(13-17-36)14-21-44(57)63-38-29-58-47(46(62-33(4)56)45(38)61-32(3)55)64-43-24-27-52(11)40(49(43,7)8)22-25-50(9)28-35-15-19-39-48(5,6)42(60-31(2)54)23-26-51(39,10)37(35)18-20-41(50)52/h12-17,21,37-43,45-47H,18-20,22-29H2,1-11H3

> <INCHI_KEY>
YDQIPILJJKOWCG-UHFFFAOYSA-N

> <FORMULA>
C52H72O12

> <MOLECULAR_WEIGHT>
889.136

> <EXACT_MASS>
888.502377758

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
100.55953492825434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
9.140878531999999

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054839427534101

> <JCHEM_POLAR_SURFACE_AREA>
149.96

> <JCHEM_REFRACTIVITY>
238.15409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -5.247  -3.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.776  -4.043   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.433  -5.544   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.647  -2.995   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.175  -3.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.047  -2.402   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.425  -2.856   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.768  -4.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.897  -3.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.239  -4.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.200  -3.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.740  -3.607   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.700  -4.811   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.357  -6.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.127  -7.835   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.486  -7.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.957  -6.906   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.300  -5.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.772  -4.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.963  -6.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.310  -5.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.114  -3.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.986  -2.402   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.514  -2.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.171  -4.357   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.042  -3.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.586  -2.995   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.715  -4.043   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.186  -3.589   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.315  -4.637   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.973  -6.138   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.102  -7.185   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.573  -6.731   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.916  -5.230   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.702  -7.779   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.174  -7.325   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.303  -8.372   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.774  -7.919   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.903  -8.966   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.560 -10.467   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.689 -11.515   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      25.347 -13.016   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      26.475 -14.064   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      23.875 -13.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.089 -10.921   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.960  -9.874   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.501  -6.592   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.158  -8.093   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.287  -9.141   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.759  -8.687   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.945 -10.642   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.372  -5.544   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.901  -5.998   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.558  -7.500   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.687  -8.547   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.086  -7.954   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.970  -6.981   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.582  -6.313   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.453  -7.360   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.982  -6.906   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.639  -5.405   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.833  -4.951   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.338  -6.406   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.321  -5.346   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   61                                             
CONECT    9    8                                                            
CONECT   10    8   11   58                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   16   57                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   13   18   26                                             
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   52                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46                                                       
CONECT   46   45   37                                                       
CONECT   47   31   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   28   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   14   58                                                       
CONECT   58   57   10   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60    8   62                                                  
CONECT   62   61    5   63   64                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Value	Source
4,5-Bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0,.0,.0,]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoic acid	Generator
4,5-Bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoic acid	Generator

Chemical Formula

C₅₂H₇₂O₁₂

Average Mass

889.1360 Da

Monoisotopic Mass

888.50238 Da

IUPAC Name

4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate

Traditional Name

4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C)C(CC=C3CC4(C)CCC5C(C)(C)C(CCC5(C)C4CCC23)OC2OCC(OC(=O)C=CC3=CC=C(OC(C)=O)C=C3)C(OC(C)=O)C2OC(C)=O)C1(C)C

InChI Identifier

InChI=1S/C52H72O12/c1-30(53)59-36-16-12-34(13-17-36)14-21-44(57)63-38-29-58-47(46(62-33(4)56)45(38)61-32(3)55)64-43-24-27-52(11)40(49(43,7)8)22-25-50(9)28-35-15-19-39-48(5,6)42(60-31(2)54)23-26-51(39,10)37(35)18-20-41(50)52/h12-17,21,37-43,45-47H,18-20,22-29H2,1-11H3

InChI Key

YDQIPILJJKOWCG-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
Lycopodiella inundata	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
Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Phenol ester
Phenoxy compound
Styrene
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	7.55	ALOGPS
logP	9.14	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	149.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	238.15 m³·mol⁻¹	ChemAxon
Polarizability	100.56 Å³	ChemAxon
Number of Rings	7	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 4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate (NP0251703)

MOL for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D MOL for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D SDF for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D-SDF for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

PDB for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D PDB for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

SMILES for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

INCHI for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

Structure for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)

3D Structure for NP0251703 (4,5-bis(acetyloxy)-6-{[19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl 3-[4-(acetyloxy)phenyl]prop-2-enoate)