NP-MRD: Showing NP-Card for methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate (NP0252690)

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Record Information

Version

2.0

Created at

2022-09-07 16:16:51 UTC

Updated at

2022-09-07 16:16:51 UTC

NP-MRD ID

NP0252690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

Description

Methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate 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. Based on a literature review very few articles have been published on methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218162D          

 45 46  0  0  0  0            999 V2000
   -4.8269   -4.3264    0.0000 C   0  0  0  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
   -3.4767   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -6.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -6.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -7.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -9.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -9.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -8.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -8.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -6.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -7.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -8.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044  -10.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343  -10.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -9.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841  -10.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740  -10.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -9.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -9.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -8.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -8.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -4.7941    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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
 14 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
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
    1.2061    3.1062    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    1.9780    1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    1.1677    1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.0996    1.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8529   -0.7883    0.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.5356   -0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6315   -1.3129   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -0.5116   -0.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5111   -0.8376    0.9202 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8863   -2.1483    0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082   -2.9056    1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    0.1322    1.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0655    1.4941    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    2.3806    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5279   -1.1134   -1.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4949   -3.3512   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -0.3912   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1953    0.1926    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
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 19 68  1  0
 19 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
M  END


  Mrv1652309072218162D          

 45 46  0  0  0  0            999 V2000
   -4.8269   -4.3264    0.0000 C   0  0  0  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
   -3.4767   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -6.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -6.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -7.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -9.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -9.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -8.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -8.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -6.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -7.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -8.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044  -10.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343  -10.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -9.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841  -10.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740  -10.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -9.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -9.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -8.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -8.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -4.7941    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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
 14 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
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC(OC)C(OC)C(OC1OC(COC)C(OC2OC(C(OC)C(OC)C2OC)C(=O)OC)C(OC)C1OC)C(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H54O16/c1-15(33-4)18(19(35-6)16(34-5)13-31-2)43-28-25(39-10)21(36-7)20(17(42-28)14-32-3)44-29-26(40-11)23(38-9)22(37-8)24(45-29)27(30)41-12/h15-26,28-29H,13-14H2,1-12H3

> <INCHI_KEY>
SLXLTKOKQOZOBP-UHFFFAOYSA-N

> <FORMULA>
C29H54O16

> <MOLECULAR_WEIGHT>
658.735

> <EXACT_MASS>
658.341185659

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.36739429548936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

> <JCHEM_LOGP>
0.6726534573333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.244440005143534

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
153.83499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.010  -8.076   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.490  -8.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.482 -10.113   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.986 -11.568   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.978 -12.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.969  -9.822   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.465  -8.367   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.953  -8.076   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.961 -10.986   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.465 -12.441   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.457 -13.605   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.945 -13.314   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.063 -14.479   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.576 -14.188   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.080 -12.732   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.071 -11.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.441 -15.934   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.567 -17.098   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.080 -16.807   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.584 -15.352   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.096 -15.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.600 -13.605   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.592 -12.441   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.112 -13.314   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.616 -11.859   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.104 -16.225   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.616 -15.934   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.625 -17.098   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.600 -17.680   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.608 -18.844   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.104 -20.299   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.088 -17.971   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.584 -19.426   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.071 -19.717   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.953 -16.225   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.457 -17.680   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.969 -17.971   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.961 -15.061   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.473 -15.352   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.482 -14.188   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.449 -10.695   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.441 -11.859   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.945  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.567  -8.949   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   18   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   12   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   10   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₂₉H₅₄O₁₆

Average Mass

658.7350 Da

Monoisotopic Mass

658.34119 Da

IUPAC Name

methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

Traditional Name

methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

COCC(OC)C(OC)C(OC1OC(COC)C(OC2OC(C(OC)C(OC)C2OC)C(=O)OC)C(OC)C1OC)C(C)OC

InChI Identifier

InChI=1S/C29H54O16/c1-15(33-4)18(19(35-6)16(34-5)13-31-2)43-28-25(39-10)21(36-7)20(17(42-28)14-32-3)44-29-26(40-11)23(38-9)22(37-8)24(45-29)27(30)41-12/h15-26,28-29H,13-14H2,1-12H3

InChI Key

SLXLTKOKQOZOBP-UHFFFAOYSA-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
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Pyran
Oxane
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	0.67	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	153.84 m³·mol⁻¹	ChemAxon
Polarizability	68.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

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METLIN ID

Not Available

PubChem Compound

162913162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate (NP0252690)

MOL for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D MOL for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D SDF for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D-SDF for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

PDB for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D PDB for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

SMILES for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

INCHI for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

Structure for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)

3D Structure for NP0252690 (methyl 6-{[4,5-dimethoxy-2-(methoxymethyl)-6-[(2,4,5,6-tetramethoxyhexan-3-yl)oxy]oxan-3-yl]oxy}-3,4,5-trimethoxyoxane-2-carboxylate)