NP-MRD: Showing NP-Card for 6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate (NP0258724)

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Record Information

Version

2.0

Created at

2022-09-08 00:19:26 UTC

Updated at

2022-09-08 00:19:26 UTC

NP-MRD ID

NP0258724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate

Description

6-[(6-{[10-Hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate 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 6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202192D          

 72 76  0  0  0  0            999 V2000
    3.7341    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    6.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    6.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    7.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    5.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    5.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    5.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    4.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    3.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    1.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6185   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635   -0.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6365    0.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -1.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5235   -2.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   -3.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -3.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8497   -1.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    3.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    4.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 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
 41 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
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 49 57  1  0  0  0  0
 57 58  1  0  0  0  0
 21 58  1  0  0  0  0
 18 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
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 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 65 66  1  4  0  0  0
 59 67  1  0  0  0  0
 14 67  1  0  0  0  0
 67 68  1  0  0  0  0
 12 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
  8 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

156160  0  0  0  0  0  0  0  0999 V2000
   14.7242    2.3033   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8804    3.4526    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6104    3.3006    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7665    4.4673    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9962    1.9879    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098    0.9348    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    1.8360    0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9848    0.5814    0.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3790    0.1803    1.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0396    0.9448    2.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    0.4627    2.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8992    0.0700    0.7110 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9054   -0.0795    1.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5477   -0.3535    3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -0.9905    1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0264   -1.4243    0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8953   -1.7392   -0.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8761   -3.0822   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4882   -5.2194   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -5.7990   -1.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2376   -4.3583    2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9522    4.7341   -2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0718    4.1660   -2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3927    1.6496   -0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9840    0.5745   -0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7870   -0.8116   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3889    1.8045   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082202192D          

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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 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
 41 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
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 49 57  1  0  0  0  0
 57 58  1  0  0  0  0
 21 58  1  0  0  0  0
 18 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 65 66  1  4  0  0  0
 59 67  1  0  0  0  0
 14 67  1  0  0  0  0
 67 68  1  0  0  0  0
 12 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
  8 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1CCCCCCCCCC(=O)OC2C(O)C(CO)OC(OC3C(O)C(O)C(C)OC3O1)C2OC1OC(C)C(OC2OC(C)C(OC(=O)C(C)=CC)C(O)C2O)C(O)C1OC(=O)C(C)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O21/c1-9-12-13-19-22-31-23-20-17-15-14-16-18-21-24-33(53)67-42-35(55)32(25-52)66-51(71-43-36(56)34(54)28(6)62-49(43)65-31)45(42)72-50-44(69-47(61)27(5)11-3)39(59)41(30(8)64-50)70-48-38(58)37(57)40(29(7)63-48)68-46(60)26(4)10-2/h10-11,28-32,34-45,48-52,54-59H,9,12-25H2,1-8H3

> <INCHI_KEY>
OHIGTDSMWCKQMO-UHFFFAOYSA-N

> <FORMULA>
C51H84O21

> <MOLECULAR_WEIGHT>
1033.212

> <EXACT_MASS>
1032.550509725

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
108.93317756001717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate

> <JCHEM_LOGP>
6.4621658270000015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.542228190029626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.03447367960822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811031724193633

> <JCHEM_POLAR_SURFACE_AREA>
294.34999999999997

> <JCHEM_REFRACTIVITY>
252.5436000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.970  13.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.564  12.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.074  12.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.991  13.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.668  10.635   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.178  10.244   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.751   9.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.345   8.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.428   6.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.918   7.351   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.022   5.475   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.532   5.084   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.126   3.599   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.209   2.504   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.698   2.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.898   4.422   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.954   1.933   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.375   0.315   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.458  -0.780   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.948  -0.389   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.819  -1.659   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.355  -1.539   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.019  -0.150   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.554  -0.030   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.425  -1.300   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.147   1.120   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.921   2.452   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.096   1.290   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.875   2.228   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.452   1.640   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.788   0.250   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.231   2.578   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.808   1.990   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.587   2.929   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.164   2.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.961   0.814   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.538   0.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.336  -1.301   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.557  -2.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.980  -1.651   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.201  -2.590   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.999  -4.116   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.576  -4.705   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.355  -3.766   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.068  -4.354   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.290  -3.416   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.713  -4.004   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.757  -2.175   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.846  -2.940   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.577  -4.457   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.756  -5.447   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.488  -6.964   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.204  -4.921   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.383  -5.912   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.472  -3.405   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.920  -2.879   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.293  -2.414   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.881  -2.880   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.886  -0.076   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.479  -1.561   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.989  -1.952   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.583  -3.437   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.906  -0.857   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.710   0.109   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.417  -1.248   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.010  -2.734   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.802   1.019   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.313   0.628   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       3.449   6.179   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.959   5.788   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       3.855   7.664   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.772   8.759   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   71                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   69                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   67                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   59                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   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   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   49   58                                                  
CONECT   58   57   21                                                       
CONECT   59   18   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   59   14   68                                                  
CONECT   68   67                                                            
CONECT   69   12   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69    8   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

View in JSmol

Synonyms

Value	Source
6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0,]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₅₁H₈₄O₂₁

Average Mass

1033.2120 Da

Monoisotopic Mass

1032.55051 Da

IUPAC Name

6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCC1CCCCCCCCCC(=O)OC2C(O)C(CO)OC(OC3C(O)C(O)C(C)OC3O1)C2OC1OC(C)C(OC2OC(C)C(OC(=O)C(C)=CC)C(O)C2O)C(O)C1OC(=O)C(C)=CC

InChI Identifier

InChI=1S/C51H84O21/c1-9-12-13-19-22-31-23-20-17-15-14-16-18-21-24-33(53)67-42-35(55)32(25-52)66-51(71-43-36(56)34(54)28(6)62-49(43)65-31)45(42)72-50-44(69-47(61)27(5)11-3)39(59)41(30(8)64-50)70-48-38(58)37(57)40(29(7)63-48)68-46(60)26(4)10-2/h10-11,28-32,34-45,48-52,54-59H,9,12-25H2,1-8H3

InChI Key

OHIGTDSMWCKQMO-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
Macrolide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	6.46	ChemAxon
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	294.35 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	252.54 m³·mol⁻¹	ChemAxon
Polarizability	108.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162820106

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate (NP0258724)

MOL for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D MOL for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D SDF for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D-SDF for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

PDB for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D PDB for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

SMILES for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

INCHI for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

Structure for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D Structure for NP0258724 (6-[(6-{[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-26-yl]oxy}-4-hydroxy-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)