NP-MRD: Showing NP-Card for 1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate (NP0168772)

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Record Information

Version

2.0

Created at

2022-09-03 04:37:54 UTC

Updated at

2022-09-03 04:37:54 UTC

NP-MRD ID

NP0168772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate

Description

1-Ethyl 9-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-5-yl)methyl nonanedioate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate is found in Diospyros maritima. 1-Ethyl 9-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-5-yl)methyl nonanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518482D          

 57 62  0  0  0  0            999 V2000
    4.8691  -12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836  -12.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981  -12.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125  -12.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125  -13.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270  -12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415  -12.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560  -12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704  -12.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849  -12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2994  -12.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138  -12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283  -12.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283  -13.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4428  -12.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1573  -12.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717  -12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2043  -11.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592  -10.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842  -10.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392  -11.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2928  -11.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9603  -11.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7139  -11.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8002  -12.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5539  -12.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4676  -12.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2213  -12.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9750  -12.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0612  -13.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8149  -13.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4823  -13.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3961  -12.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2360  -13.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9034  -13.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6571  -13.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3246  -13.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0782  -13.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1645  -14.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9181  -14.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4970  -14.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7433  -14.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3938  -14.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9872  -14.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9324  -14.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6401  -13.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9727  -14.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2190  -13.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1327  -13.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4653  -13.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3791  -12.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9666  -13.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7116  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580  -12.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7691  -10.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5896  -10.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4336   -9.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 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
 17 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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  2  0  0  0  0
 34 32  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  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
 43 46  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 25 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 22 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 17 54  1  0  0  0  0
 20 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
    1.2655    2.8996   -4.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    1.6203   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    1.1833   -5.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.6079   -3.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9652   -0.1828   -4.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -1.6545   -3.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.5700   -2.6880 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8308   -1.4462   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -0.3377   -1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -0.1047   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -0.9369    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    1.0598   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    1.0871    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -0.0973    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162    0.0090    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -1.2090    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655   -1.1931    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    0.0246    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4672   -0.0496    3.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4795   -1.0549    3.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4010    0.9539    3.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3484    0.7765    4.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922    1.9412    4.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -2.8033   -2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -2.6070   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -1.3521   -2.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4379   -1.5160   -3.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.1289   -2.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0162    0.1532   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    0.5475   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -0.6238   -0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5474   -0.3103    0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9696   -1.5222    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    0.7667    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865    1.1810    2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152    1.1653    1.5909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4987    0.0494    1.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8133    0.1807    2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1057    1.3892    2.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5282   -0.9902    2.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548   -1.2754    3.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8072   -0.5847    3.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9644    0.7727    3.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1284    1.3714    4.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1770    0.6235    4.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3403    1.1980    5.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0525   -0.7382    4.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9157   -1.3169    4.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    1.1723    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4165   -0.4796   -2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.1959   -1.6750 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4328    1.7307   -6.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    0.1113   -5.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3921    1.1831   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    0.0939   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    0.0152   -5.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -2.2248   -3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -2.0935   -4.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -1.5114   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -2.3422   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    1.9559   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    1.2354   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    1.0900    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981    2.0460    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -0.0049   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485   -1.0688    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192    0.8983    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    0.0345    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7853    0.6130    5.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3102    1.5482    4.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9694    2.5315    5.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -3.4800   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -3.3041   -3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -2.6393   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -3.4811   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4966   -1.8924   -3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -2.3367   -4.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191518482D          

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M  END
> <DATABASE_ID>
NP0168772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCCCCCCC(=O)OCC12CCC(C1C1CCC3C4(C)CCC(OC(=O)C=CC5=CC=C(O)C=C5)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C50H74O7/c1-9-55-42(52)15-13-11-10-12-14-16-43(53)56-33-50-30-25-37(34(2)3)45(50)38-22-23-40-47(6)28-27-41(57-44(54)24-19-35-17-20-36(51)21-18-35)46(4,5)39(47)26-29-49(40,8)48(38,7)31-32-50/h17-21,24,37-41,45,51H,2,9-16,22-23,25-33H2,1,3-8H3

> <INCHI_KEY>
WXJJRWAWCVLTDM-UHFFFAOYSA-N

> <FORMULA>
C50H74O7

> <MOLECULAR_WEIGHT>
787.135

> <EXACT_MASS>
786.543454723

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
95.42978480583966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl 9-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl nonanedioate

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
11.889134213666665

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398614366561935

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9547318749588785

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
226.79909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl 9-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl nonanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       9.089 -22.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.423 -23.226   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.756 -22.456   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.090 -23.226   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.090 -24.766   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.424 -22.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.757 -23.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.091 -22.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.425 -23.226   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.758 -22.456   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.092 -23.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.426 -22.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.760 -23.226   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.760 -24.766   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.093 -22.456   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      26.427 -23.226   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.761 -22.456   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.515 -21.551   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.991 -20.086   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.531 -20.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.006 -21.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.413 -22.177   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.659 -21.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.066 -21.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.227 -23.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.634 -24.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.473 -22.524   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.880 -23.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.287 -23.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.448 -25.309   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      38.854 -25.935   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      40.100 -25.030   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      39.939 -23.498   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      41.507 -25.656   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.753 -24.751   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.160 -25.378   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      45.406 -24.472   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.813 -25.099   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.974 -26.630   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      48.381 -27.257   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      45.728 -27.535   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.321 -26.909   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.202 -26.214   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.309 -27.284   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.341 -27.491   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.795 -25.588   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.549 -26.493   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.142 -25.866   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.981 -24.335   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.735 -25.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.574 -23.708   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.804 -25.042   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.328 -24.614   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      27.922 -23.987   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.436 -18.840   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.967 -19.001   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.809 -17.433   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21   54                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   55                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23   51                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   49                                                  
CONECT   26   25   27   28   46                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   30   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   26   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   25   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   22   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   17                                                       
CONECT   55   20   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
1-Ethyl 9-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-5-yl)methyl nonanedioic acid	Generator
1-Ethyl 9-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl nonanedioic acid	Generator

Chemical Formula

C₅₀H₇₄O₇

Average Mass

787.1350 Da

Monoisotopic Mass

786.54345 Da

IUPAC Name

1-ethyl 9-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl nonanedioate

Traditional Name

1-ethyl 9-(17-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-5-yl)methyl nonanedioate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCCCCCCC(=O)OCC12CCC(C1C1CCC3C4(C)CCC(OC(=O)C=CC5=CC=C(O)C=C5)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C

InChI Identifier

InChI=1S/C50H74O7/c1-9-55-42(52)15-13-11-10-12-14-16-43(53)56-33-50-30-25-37(34(2)3)45(50)38-22-23-40-47(6)28-27-41(57-44(54)24-19-35-17-20-36(51)21-18-35)46(4,5)39(47)26-29-49(40,8)48(38,7)31-32-50/h17-21,24,37-41,45,51H,2,9-16,22-23,25-33H2,1,3-8H3

InChI Key

WXJJRWAWCVLTDM-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
Diospyros maritima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Steroid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.58	ALOGPS
logP	11.89	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	226.8 m³·mol⁻¹	ChemAxon
Polarizability	95.43 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

85254614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate (NP0168772)

MOL for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

3D MOL for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

3D SDF for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

3D-SDF for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

PDB for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

3D PDB for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

SMILES for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

INCHI for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

Structure for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)

3D Structure for NP0168772 (1-ethyl 9-(9-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl nonanedioate)