NP-MRD: Showing NP-Card for 2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid (NP0252209)

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Record Information

Version

2.0

Created at

2022-09-07 15:38:52 UTC

Updated at

2022-09-07 15:38:52 UTC

NP-MRD ID

NP0252209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid

Description

2-{4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic 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. 2-{4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504242D          

 57 60  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -6.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -5.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -4.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -4.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -5.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -6.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -6.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -7.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -7.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -7.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651   -8.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -9.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -8.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -8.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221   -8.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -9.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628  -10.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344  -10.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213  -11.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928  -12.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797  -12.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512  -13.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381  -14.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097  -14.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966  -15.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119  -15.2057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0681  -16.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550  -16.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265  -17.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134  -18.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850  -18.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712  -17.9238    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -7.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -7.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -6.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -5.5564    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  2  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  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 32 52  1  0  0  0  0
 24 52  1  0  0  0  0
 52 53  2  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 11 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
   -9.1007    3.1241   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810    2.0490   -0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5192    2.0327    1.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4855    1.1933    1.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1889    1.4742    1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5651    0.4548    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -0.8258    1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854   -0.8426    1.9083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4662   -0.6157    1.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -1.7027    0.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2706   -1.0179    0.5816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0970   -1.6402    0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.7910    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -1.0803    1.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -2.8343    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -3.3549   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -3.8721   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -2.4161    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.4312    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -1.7761    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -1.6145    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -1.0639    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0831    0.9447    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2683    1.9322    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4580    4.0873   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1569    3.9946   -3.1616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -3.3272   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9094   -0.9498   -3.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -2.1668   -3.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    0.1251   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.0815   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -1.2768   -1.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9788   -1.7904   -2.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -2.3497   -0.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4767   -3.4236   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4958    0.6099    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101   -1.8972    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -2.4805    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9318   -2.0699    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1946   -2.0062   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6179   -0.0017   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0252209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(C)OC1OC1COC(OC2C(O)C(O)COC2N2C(CC(N)=O)C(=O)C(=C(O)\C=C\C=C\C=C\C=C\C=C(/Cl)\C=C\C=C(\C)Cl)C2=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48Cl2N2O15/c1-19(39)12-11-14-21(40)13-9-7-5-4-6-8-10-15-23(43)27-29(47)22(16-26(41)45)42(35(27)51)36-33(30(48)24(44)17-53-36)57-37-32(50)31(49)25(18-54-37)56-38-34(52-3)28(46)20(2)55-38/h4-15,20,22,24-25,28,30-34,36-38,43-44,46,48-50H,16-18H2,1-3H3,(H2,41,45)/b5-4+,8-6+,9-7+,14-11+,15-10+,19-12-,21-13-,27-23?

> <INCHI_KEY>
BJBQDBKMVBSDFN-AELCQGHXSA-N

> <FORMULA>
C38H48Cl2N2O15

> <MOLECULAR_WEIGHT>
843.7

> <EXACT_MASS>
842.2431743

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
86.55795140012324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}acetamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
0.18293483533333377

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.250577873635065

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.067490487247647

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5251481974583765

> <JCHEM_POLAR_SURFACE_AREA>
257.23

> <JCHEM_REFRACTIVITY>
211.5929

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}acetamide

> <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                                  
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HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.247  -7.835   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.712  -7.359   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.771  -9.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.676 -10.546   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.231  -9.300   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.146  -8.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.319  -7.914   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.463  -8.944   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.143 -10.451   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.287 -11.481   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.752 -11.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.072  -9.499   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.928  -8.468   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.537  -9.023   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.857  -7.517   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.681 -10.053   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.361 -11.560   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.896 -12.036   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.576 -13.542   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.607 -14.687   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.138 -14.526   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.043 -15.771   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.575 -15.610   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       8.417 -17.178   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.837 -16.020   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.463 -17.427   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.330 -15.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.186 -16.730   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.721 -16.255   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.506 -18.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.971 -18.713   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.291 -20.219   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.146 -21.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.467 -22.756   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.322 -23.786   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.642 -25.293   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.498 -26.323   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.818 -27.829   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.674 -28.860   0.000  0.00  0.00           C+0
HETATM   45 Cl   UNK     0       0.209 -28.384   0.000  0.00  0.00          Cl+0
HETATM   46  C   UNK     0       1.994 -30.366   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.849 -31.397   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.170 -32.903   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.025 -33.934   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.345 -35.440   0.000  0.00  0.00           C+0
HETATM   51 Cl   UNK     0      -1.440 -33.458   0.000  0.00  0.00          Cl+0
HETATM   52  C   UNK     0       4.169 -14.168   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.836 -13.398   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.678 -10.927   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.358 -12.433   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.466  -9.896   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.931 -10.372   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   56                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   54                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   52                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
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   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   32   24   53                                                  
CONECT   53   52                                                            
CONECT   54   14   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   11   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Value	Source
2-{4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidate	Generator

Chemical Formula

C₃₈H₄₈Cl₂N₂O₁₅

Average Mass

843.7000 Da

Monoisotopic Mass

842.24317 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)OC1OC1COC(OC2C(O)C(O)COC2N2C(CC(N)=O)C(=O)C(=C(O)\C=C\C=C\C=C\C=C\C=C(/Cl)\C=C\C=C(\C)Cl)C2=O)C(O)C1O

InChI Identifier

InChI=1S/C38H48Cl2N2O15/c1-19(39)12-11-14-21(40)13-9-7-5-4-6-8-10-15-23(43)27-29(47)22(16-26(41)45)42(35(27)51)36-33(30(48)24(44)17-53-36)57-37-32(50)31(49)25(18-54-37)56-38-34(52-3)28(46)20(2)55-38/h4-15,20,22,24-25,28,30-34,36-38,43-44,46,48-50H,16-18H2,1-3H3,(H2,41,45)/b5-4+,8-6+,9-7+,14-11+,15-10+,19-12-,21-13-,27-23?

InChI Key

BJBQDBKMVBSDFN-AELCQGHXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
O-glycosyl compound
N-glycosyl compound
Glycosyl compound
Beta amino acid or derivatives
N-alkylpyrrolidine
3-pyrrolidone
2-pyrrolidone
Pyrrolidone
Oxane
Vinylogous acid
Tetrahydrofuran
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic ketone
Secondary alcohol
Primary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Ether
Enol
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen 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	2.55	ALOGPS
logP	0.18	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.07	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.23 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	211.59 m³·mol⁻¹	ChemAxon
Polarizability	86.56 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

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 2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid (NP0252209)

MOL for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D MOL for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D SDF for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D-SDF for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

PDB for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D PDB for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

SMILES for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

INCHI for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

Structure for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)

3D Structure for NP0252209 (2-{4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-1-[3-({3,4-dihydroxy-5-[(4-hydroxy-3-methoxy-5-methyloxolan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl}ethanimidic acid)