NP-MRD: Showing NP-Card for 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate (NP0318038)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 18:17:42 UTC

Updated at

2022-09-11 18:17:42 UTC

NP-MRD ID

NP0318038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate

Description

4,4,6A,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl docosanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4,6A,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl docosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241508232D          

 54 58  0  0  0  0            999 V2000
    6.4302  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8610  -20.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3913  -21.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3854  -22.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4259  -20.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0386  -19.8288    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  2  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
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 38 50  1  0  0  0  0
 50 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


  Mrv1533004241508232D          

 54 58  0  0  0  0            999 V2000
    6.4302  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8610  -20.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3913  -21.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3854  -22.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4259  -20.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0386  -19.8288    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  2  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
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 38 50  1  0  0  0  0
 50 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>
NP0318038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)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)54-45-33-34-50(7)43(48(45,4)5)32-35-52(9)44(50)31-30-41-42-40-47(2,3)36-37-49(42,6)38-39-51(41,52)8/h30,42-45H,10-29,31-40H2,1-9H3

> <INCHI_KEY>
XDXBAJFXCOBIAA-UHFFFAOYSA-N

> <FORMULA>
C52H92O2

> <MOLECULAR_WEIGHT>
749.306

> <EXACT_MASS>
748.709732202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
100.45199378812609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl docosanoate

> <ALOGPS_LOGP>
11.22

> <JCHEM_LOGP>
16.991606726666664

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
233.10470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.003 -34.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -35.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -34.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -35.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -35.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -34.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -35.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673 -34.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006 -35.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340 -34.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674 -35.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007 -34.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675 -34.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342 -34.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.009 -34.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343 -35.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677 -34.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.010 -36.960   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      41.344 -34.650   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.678 -35.420   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.011 -34.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.345 -35.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.345 -36.960   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.679 -36.190   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.011 -37.730   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.011 -39.270   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.345 -40.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.679 -39.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.679 -40.810   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      46.679 -37.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.012 -36.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      49.346 -37.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.346 -39.270   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.680 -40.040   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.013 -39.270   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.347 -40.040   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.874 -38.593   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      54.864 -40.307   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      53.347 -41.580   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.013 -42.350   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      50.680 -41.580   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      50.680 -43.120   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      49.346 -42.350   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.012 -41.580   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.012 -40.040   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.386 -41.447   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.678 -36.960   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.862 -38.266   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.139 -37.014   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   50                                             
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   39   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   33   38   51                                             
CONECT   51   50                                                            
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
4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl docosanoic acid	Generator

Chemical Formula

C₅₂H₉₂O₂

Average Mass

749.3060 Da

Monoisotopic Mass

748.70973 Da

IUPAC Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl docosanoate

Traditional Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)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)54-45-33-34-50(7)43(48(45,4)5)32-35-52(9)44(50)31-30-41-42-40-47(2,3)36-37-49(42,6)38-39-51(41,52)8/h30,42-45H,10-29,31-40H2,1-9H3

InChI Key

XDXBAJFXCOBIAA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
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	11.22	ALOGPS
logP	16.99	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	22	ChemAxon
Refractivity	233.1 m³·mol⁻¹	ChemAxon
Polarizability	100.45 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 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate (NP0318038)

MOL for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

3D MOL for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

3D SDF for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

3D-SDF for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

PDB for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

3D PDB for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

SMILES for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

INCHI for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

Structure for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)

3D Structure for NP0318038 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)