NP-MRD: Showing NP-Card for 23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid (NP0322163)

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Record Information

Version

2.0

Created at

2022-09-12 00:46:58 UTC

Updated at

2022-09-12 00:46:58 UTC

NP-MRD ID

NP0322163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid

Description

23-[(3-{[5-(Acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-N-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 23-[(3-{[5-(Acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-N-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251505402D          

 87 90  0  0  0  0            999 V2000
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M  END


  Mrv1533004251505402D          

 87 90  0  0  0  0            999 V2000
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    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -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
  9 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  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 11 40  1  0  0  0  0
  6 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
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 42 52  1  0  0  0  0
 52 53  1  0  0  0  0
  4 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 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
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  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
 85 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(OC1OCC(O)C(OC2OCC(OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2O)C1OC1OCC(OC(C)=O)C(O)C1O)C(O)CCCCCCCC(=O)CCCCCCCCCCCCC(=O)NCCCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C61H106N2O24/c1-8-27-45(43(69)30-23-18-15-17-22-29-42(68)28-21-16-13-11-9-10-12-14-19-24-31-49(71)62-32-25-20-26-33-63(6)7)84-60-56(87-59-52(74)50(72)46(35-77-59)80-38(2)64)54(44(70)34-76-60)86-58-53(75)51(73)47(36-78-58)85-61-57(83-41(5)67)55(82-40(4)66)48(37-79-61)81-39(3)65/h43-48,50-61,69-70,72-75H,8-37H2,1-7H3,(H,62,71)

> <INCHI_KEY>
GCJCKASGHCWAOX-UHFFFAOYSA-N

> <FORMULA>
C61H106N2O24

> <MOLECULAR_WEIGHT>
1251.509

> <EXACT_MASS>
1250.713552301

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
193

> <JCHEM_AVERAGE_POLARIZABILITY>
139.40106997664762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(acetyloxy)-6-({6-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-2-[(25-{[5-(dimethylamino)pentyl]carbamoyl}-5-hydroxy-13-oxopentacosan-4-yl)oxy]-5-hydroxyoxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxan-3-yl acetate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.721197444333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.50200256127546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.95631999845479

> <JCHEM_PKA_STRONGEST_BASIC>
9.787302872516808

> <JCHEM_POLAR_SURFACE_AREA>
349.83

> <JCHEM_REFRACTIVITY>
308.0242000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-bis(acetyloxy)-6-({6-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-2-[(25-{[5-(dimethylamino)pentyl]carbamoyl}-5-hydroxy-13-oxopentacosan-4-yl)oxy]-5-hydroxyoxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxan-3-yl acetate

> <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      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      30.675  -5.390   0.000  0.00  0.00           O+0
HETATM   79  N   UNK     0      32.008  -7.700   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      36.009  -6.930   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      38.677  -6.930   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0      40.010  -7.700   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      41.344  -6.930   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      40.010  -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   54                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   18   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   16   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   13   39                                                  
CONECT   39   38                                                            
CONECT   40   11    6   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   42   53                                                  
CONECT   53   52                                                            
CONECT   54    4   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   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   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

View in JSmol

Synonyms

Value	Source
23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-N-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidate	Generator

Chemical Formula

C₆₁H₁₀₆N₂O₂₄

Average Mass

1251.5090 Da

Monoisotopic Mass

1250.71355 Da

IUPAC Name

4,5-bis(acetyloxy)-6-({6-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-2-[(25-{[5-(dimethylamino)pentyl]carbamoyl}-5-hydroxy-13-oxopentacosan-4-yl)oxy]-5-hydroxyoxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(OC1OCC(O)C(OC2OCC(OC3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2O)C1OC1OCC(OC(C)=O)C(O)C1O)C(O)CCCCCCCC(=O)CCCCCCCCCCCCC(=O)NCCCCCN(C)C

InChI Identifier

InChI=1S/C61H106N2O24/c1-8-27-45(43(69)30-23-18-15-17-22-29-42(68)28-21-16-13-11-9-10-12-14-19-24-31-49(71)62-32-25-20-26-33-63(6)7)84-60-56(87-59-52(74)50(72)46(35-77-59)80-38(2)64)54(44(70)34-76-60)86-58-53(75)51(73)47(36-78-58)85-61-57(83-41(5)67)55(82-40(4)66)48(37-79-61)81-39(3)65/h43-48,50-61,69-70,72-75H,8-37H2,1-7H3,(H,62,71)

InChI Key

GCJCKASGHCWAOX-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Fatty amide
N-acyl-amine
Fatty acyl
Oxane
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Ketone
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.09	ALOGPS
logP	4.72	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	349.83 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	308.02 m³·mol⁻¹	ChemAxon
Polarizability	139.4 Å³	ChemAxon
Number of Rings	4	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

74052522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid (NP0322163)

MOL for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

3D MOL for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

3D SDF for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

3D-SDF for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

PDB for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

3D PDB for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

SMILES for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

INCHI for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

Structure for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)

3D Structure for NP0322163 (23-[(3-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-[(3,4-dihydroxy-5-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-2-yl)oxy]-n-[5-(dimethylamino)pentyl]-22-hydroxy-14-oxohexacosanimidic acid)