NP-MRD: Showing NP-Card for (2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0298111)

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Record Information

Version

2.0

Created at

2022-09-10 09:04:31 UTC

Updated at

2022-09-10 09:04:31 UTC

NP-MRD ID

NP0298111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

Ligustrin A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Ligustrum ovalifolium. Based on a literature review very few articles have been published on Ligustrin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102211042D          

 93 98  0  0  1  0            999 V2000
    8.5737  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102211042D          

 93 98  0  0  1  0            999 V2000
    8.5737  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3369   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  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  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  6  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 42 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  0  0  0  0
 38 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 37 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 34 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 26 72  1  0  0  0  0
 22 73  1  0  0  0  0
 73 74  1  6  0  0  0
 73 75  1  0  0  0  0
 19 75  1  0  0  0  0
 75 76  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C83H146O10/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-71(84)90-67-64-89-76(74(87)75(67)92-73(86)52-49-46-43-40-37-34-31-28-25-22-19-16-13-3)93-77(88)83-61-59-78(4,5)63-66(83)65-53-54-69-80(8)57-56-70(79(6,7)68(80)55-58-82(69,10)81(65,9)60-62-83)91-72(85)51-48-45-42-39-36-33-30-27-24-21-18-15-12-2/h53,66-70,74-76,87H,11-52,54-64H2,1-10H3/t66-,67+,68?,69+,70-,74-,75+,76+,80+,81-,82-,83+/m1/s1

> <INCHI_KEY>
VXOAPJVJWUAJCE-WECDMNCBSA-N

> <FORMULA>
C83H146O10

> <MOLECULAR_WEIGHT>
1304.071

> <EXACT_MASS>
1303.091600901

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
239

> <JCHEM_AVERAGE_POLARIZABILITY>
168.9960067835614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4aS,6aS,6bR,10R,12aR,12bS,14bR)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
25.720261988999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.319093457220077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.971428521811938

> <JCHEM_POLAR_SURFACE_AREA>
134.66

> <JCHEM_REFRACTIVITY>
380.86739999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4aS,6aS,6bR,10R,12aR,12bS,14bR)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      16.004 -29.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.474   0.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.484  -1.037   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.187   2.577   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.197   0.863   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.962  -2.177   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      29.341  -9.240   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   75                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   73                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33   72                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   26   34                                                  
CONECT   34   33   35   69                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   67                                                  
CONECT   38   37   39   40   64                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   61                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   42   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   38   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   37   68   69                                             
CONECT   68   67                                                            
CONECT   69   67   34   70   71                                             
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   26                                                       
CONECT   73   22   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   19   76                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₃H₁₄₆O₁₀

Average Mass

1304.0710 Da

Monoisotopic Mass

1303.09160 Da

IUPAC Name

(2S,3R,4R,5S)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4aS,6aS,6bR,10R,12aR,12bS,14bR)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4R,5S)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4aS,6aS,6bR,10R,12aR,12bS,14bR)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C83H146O10/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-71(84)90-67-64-89-76(74(87)75(67)92-73(86)52-49-46-43-40-37-34-31-28-25-22-19-16-13-3)93-77(88)83-61-59-78(4,5)63-66(83)65-53-54-69-80(8)57-56-70(79(6,7)68(80)55-58-82(69,10)81(65,9)60-62-83)91-72(85)51-48-45-42-39-36-33-30-27-24-21-18-15-12-2/h53,66-70,74-76,87H,11-52,54-64H2,1-10H3/t66-,67+,68?,69+,70-,74-,75+,76+,80+,81-,82-,83+/m1/s1

InChI Key

VXOAPJVJWUAJCE-WECDMNCBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ligustrum ovalifolium	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
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	25.72	ChemAxon
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	380.87 m³·mol⁻¹	ChemAxon
Polarizability	169 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

156394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179684

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0298111)

MOL for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0298111 ((2s,3r,4r,5s)-4,5-bis(hexadecanoyloxy)-3-hydroxyoxan-2-yl (4as,6as,6br,10r,12ar,12bs,14br)-10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)