NP-MRD: Showing NP-Card for 3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate (NP0146962)

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Record Information

Version

2.0

Created at

2022-09-02 02:28:04 UTC

Updated at

2022-09-02 02:28:04 UTC

NP-MRD ID

NP0146962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate

Description

1,2,5,14,18,18-Hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl hexacosanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate is found in Pyrus pyrifolia. 1,2,5,14,18,18-Hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl hexacosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251516142D          

 58 62  0  0  0  0            999 V2000
   20.7197   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5827   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5827   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2972   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0818   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5667   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0818   -6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2972   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3834   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5827   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5327   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3368   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7847   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1437   -4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5732   -4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1859   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 25 26  1  0  0  0  0
 26 27  2  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  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
 32 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 37 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 34 56  1  0  0  0  0
 29 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END


  Mrv1533004251516142D          

 58 62  0  0  0  0            999 V2000
   20.7197   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1538   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5827   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5827   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2972   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0818   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5667   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0818   -6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2972   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3834   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5827   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5327   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3368   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7847   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1437   -4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5732   -4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1859   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 25 26  1  0  0  0  0
 26 27  2  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  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
 32 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 37 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 34 56  1  0  0  0  0
 29 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(44(2)3)36-39-53(51,6)42-43-55(46,56)8/h45-49,51H,2,10-43H2,1,3-9H3

> <INCHI_KEY>
GCJBIUOBZNKHCG-UHFFFAOYSA-N

> <FORMULA>
C56H100O2

> <MOLECULAR_WEIGHT>
805.414

> <EXACT_MASS>
804.77233246

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
108.79819371644248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl hexacosanoate

> <ALOGPS_LOGP>
10.93

> <JCHEM_LOGP>
18.81478703333333

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705184907941

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
250.50970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl hexacosanoate

> <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      38.677  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.010  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.678  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.011  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.679  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.012  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.680  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.013  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.347  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.681  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      56.015  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      57.348  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.682  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      60.016  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      61.349  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      62.683  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      64.017  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      65.350  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      66.684  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      68.018  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      69.351  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      70.685  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      72.019  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      72.019  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      73.352  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      74.686  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      76.020  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      77.353  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      77.353  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      78.687  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      76.020  -8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      76.020 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      77.353 -10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      78.687 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      78.687 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      78.687  -8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      80.021  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      81.354  -8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      81.354 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      82.688 -10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      84.153 -10.304   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      85.058 -11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      84.153 -12.796   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      82.688 -12.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      82.849 -13.852   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      81.354 -13.090   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      80.021 -12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      80.021 -10.780   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      79.394 -12.187   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      84.629  -8.839   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      83.598  -7.695   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      86.135  -8.519   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      74.686  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      73.870  -9.006   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      73.147  -7.754   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   56                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   39                                             
CONECT   33   32                                                            
CONECT   34   32   35   56                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   51                                             
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   37   42   52                                             
CONECT   52   51                                                            
CONECT   53   44   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   34   29   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Value	Source
1,2,5,14,18,18-Hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl hexacosanoic acid	Generator
1,2,5,14,18,18-Hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl hexacosanoic acid	Generator

Chemical Formula

C₅₆H₁₀₀O₂

Average Mass

805.4140 Da

Monoisotopic Mass

804.77233 Da

IUPAC Name

1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl hexacosanoate

Traditional Name

1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl hexacosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(44(2)3)36-39-53(51,6)42-43-55(46,56)8/h45-49,51H,2,10-43H2,1,3-9H3

InChI Key

GCJBIUOBZNKHCG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pyrus pyrifolia	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
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	10.93	ALOGPS
logP	18.81	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	250.51 m³·mol⁻¹	ChemAxon
Polarizability	108.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14486658

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate (NP0146962)

MOL for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

3D MOL for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

3D SDF for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

3D-SDF for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

PDB for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

3D PDB for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

SMILES for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

INCHI for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

Structure for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)

3D Structure for NP0146962 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexacosanoate)