NP-MRD: Showing NP-Card for 3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate (NP0321940)

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Record Information

Version

2.0

Created at

2022-09-12 00:25:17 UTC

Updated at

2022-09-12 00:25:17 UTC

NP-MRD ID

NP0321940

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 docosanoate

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 docosanoate 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 docosanoate 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 docosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171513002D          

 54 58  0  0  0  0            999 V2000
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   32.8657   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.8875    0.0000 O   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
   35.7235   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3661   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8510   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3661   -6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6677   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8169   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6210   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0690   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4280   -4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8574   -4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4701   -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  2  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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  1  0  0  0  0
 33 35  1  0  0  0  0
 28 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
 38 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
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 33 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 30 52  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END


  Mrv1533004171513002D          

 54 58  0  0  0  0            999 V2000
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   32.8657   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.8875    0.0000 O   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
   35.7235   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3661   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8510   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3661   -6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6677   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8169   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6210   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0690   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4280   -4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8574   -4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4701   -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  2  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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  1  0  0  0  0
 33 35  1  0  0  0  0
 28 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
 38 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
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 33 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 30 52  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321940

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H92O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-46(53)54-45-34-36-50(7)43(48(45,4)5)33-37-52(9)44(50)31-30-42-47-41(40(2)3)32-35-49(47,6)38-39-51(42,52)8/h41-45,47H,2,10-39H2,1,3-9H3

> <INCHI_KEY>
LECIBJCWVOYLBA-UHFFFAOYSA-N

> <FORMULA>
C52H92O2

> <MOLECULAR_WEIGHT>
749.306

> <EXACT_MASS>
748.709732202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
100.2053226798445

> <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 docosanoate

> <ALOGPS_LOGP>
10.73

> <JCHEM_LOGP>
17.036512373333334

> <ALOGPS_LOGS>
-7.77

> <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>
232.10570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-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 docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.677  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.010  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.678  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.011  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.679  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.012  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.680  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.013  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.347  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.681  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      56.015  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.348  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.682  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      60.016  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      61.349  -6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      61.349  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      62.683  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      64.017  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.350  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      66.684  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      66.684  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      68.018  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.350  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      65.350 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      66.684 -10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      68.018 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      68.018 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      68.018  -8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      69.351  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      70.685  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      70.685 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      72.019 -10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      73.483 -10.304   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      74.388 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      73.483 -12.796   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      72.019 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      72.180 -13.852   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      70.685 -13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      69.351 -12.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      69.351 -10.780   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      68.725 -12.187   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      73.959  -8.839   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      72.929  -7.695   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      75.466  -8.519   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      64.017  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      63.201  -9.006   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      62.478  -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   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   52                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   31   52                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   47                                             
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   33   38   48                                             
CONECT   48   47                                                            
CONECT   49   40   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   30   25   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    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 docosanoic 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 docosanoic acid	Generator

Chemical Formula

C₅₂H₉₂O₂

Average Mass

749.3060 Da

Monoisotopic Mass

748.70973 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 docosanoate

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 docosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C52H92O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-46(53)54-45-34-36-50(7)43(48(45,4)5)33-37-52(9)44(50)31-30-42-47-41(40(2)3)32-35-49(47,6)38-39-51(42,52)8/h41-45,47H,2,10-39H2,1,3-9H3

InChI Key

LECIBJCWVOYLBA-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	10.73	ALOGPS
logP	17.04	ChemAxon
logS	-7.8	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	23	ChemAxon
Refractivity	232.11 m³·mol⁻¹	ChemAxon
Polarizability	100.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate (NP0321940)

MOL for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

3D MOL for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

3D SDF for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

3D-SDF for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

PDB for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

3D PDB for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

SMILES for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

INCHI for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

Structure for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)

3D Structure for NP0321940 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl docosanoate)