NP-MRD: Showing NP-Card for 40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate (NP0327786)

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Record Information

Version

2.0

Created at

2022-09-12 10:41:06 UTC

Updated at

2022-09-12 10:41:06 UTC

NP-MRD ID

NP0327786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate

Description

40-({4,5-Dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]Tetracontan-38-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 40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]Tetracontan-38-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212412D          

 79 84  0  0  0  0            999 V2000
   13.3777    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5633   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4950   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1393    0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2758    1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6512    3.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    3.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564    3.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    3.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    3.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    5.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8223    7.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    8.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    8.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511    8.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    8.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908    8.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2761    7.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8382    7.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2396    6.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048    6.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    7.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4705    8.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4951    4.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2725    5.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9003    4.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777    4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7506    3.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3784    3.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9732    3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8235    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9752    3.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    4.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    0.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3035    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8281   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6418   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636   -1.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361   -1.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 29 30  1  0  0  0  0
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  9 56  1  0  0  0  0
 29 57  1  0  0  0  0
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 78 79  1  0  0  0  0
M  END

     RDKit          3D

169174  0  0  0  0  0  0  0  0999 V2000
   -3.5487    8.4039    2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    8.5563    2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9948    3.7999    1.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1399    1.8493   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3651    1.2471    2.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.0554    3.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9319    0.2489    4.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -0.9860    2.7083 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4424   -0.4477    2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1077   -2.0816    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4812   -0.1300   -1.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.9845   -1.3456   -3.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917   -2.7596   -2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.7967   -1.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2374    0.7884   -0.7430 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6474    2.1038   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2188    3.7397   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122212412D          

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   12.8235    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454    3.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752    3.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    4.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    0.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3035    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8281   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6418   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636   -1.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361   -1.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5344    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942    0.5414    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 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
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
  9 56  1  0  0  0  0
 29 57  1  0  0  0  0
 23 57  1  0  0  0  0
 57 58  1  0  0  0  0
 21 59  1  0  0  0  0
 15 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 61 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 13 78  1  0  0  0  0
  8 78  1  0  0  0  0
 78 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O)C(C)OC(OC4C(C)OC(OC5C(O)C(O)C(C)OC5O1)C(OC(=O)C(C)=CC)C4O)C3OC1OC(C)C(O)C(O)C1OC(=O)C(C)C(C)O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C54H90O25/c1-11-20-31-21-18-16-14-13-15-17-19-22-32(56)73-42-35(59)28(8)67-50(40(42)64)77-43-36(60)29(9)70-54(47(43)79-52-44(37(61)33(57)27(7)69-52)75-49(66)24(4)25(5)55)76-41-30(10)71-53(46(39(41)63)74-48(65)23(3)12-2)78-45-38(62)34(58)26(6)68-51(45)72-31/h12,24-31,33-47,50-55,57-64H,11,13-22H2,1-10H3

> <INCHI_KEY>
GJTLOGFPCMLBGM-UHFFFAOYSA-N

> <FORMULA>
C54H90O25

> <MOLECULAR_WEIGHT>
1139.289

> <EXACT_MASS>
1138.577118398

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
118.83329810301969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1^{3,7}.1^{9,13}.0^{27,32}]tetracontan-38-yl 2-methylbut-2-enoate

> <JCHEM_LOGP>
4.058958288666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.397829069782368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.96464092754906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479405921472

> <JCHEM_POLAR_SURFACE_AREA>
353.27000000000004

> <JCHEM_REFRACTIVITY>
268.78310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1^{3,7}.1^{9,13}.0^{27,32}]tetracontan-38-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      24.972   2.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.844   0.582   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.451  -0.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.324  -1.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.186   0.803   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.793   0.146   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.314   2.338   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.048   3.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.190   4.768   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      19.882   5.618   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.515   4.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.255   5.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.320   3.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.737   2.987   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.151   3.319   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.626   4.780   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.694   5.988   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.240   7.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.174   5.697   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.239   6.921   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.494   4.305   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.144   5.304   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.148   6.614   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.562   6.499   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.543   7.682   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.027   7.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.087   9.130   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.090  10.304   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.626   9.435   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.959  11.011   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.406  12.537   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.002  13.169   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.234  13.858   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.372  14.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.706  15.740   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.215  16.214   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.758  16.326   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.309  16.086   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.769  15.496   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.049  14.598   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.098  13.422   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.847  12.049   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.276  12.625   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.491  14.150   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.278  15.099   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      23.270  10.502   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      23.324   8.920   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      24.775   9.435   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      25.947   8.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.398   8.951   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.668   6.921   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      26.840   5.922   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      24.217   6.406   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      23.937   4.892   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      23.045   7.405   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      22.354   5.911   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.557   8.163   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.071   8.449   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      13.541   3.081   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.002   1.639   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.981   0.450   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.500   0.704   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.479  -0.485   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.998  -0.231   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.939  -1.927   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      16.919  -3.115   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      14.420  -2.181   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.881  -3.623   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      13.441  -0.992   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      11.922  -1.246   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.943  -0.057   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      11.483   1.385   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       9.424  -0.311   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.884  -1.753   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.445   0.877   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.926   0.624   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       8.984   2.320   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      19.664   2.549   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      19.589   1.011   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   78                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   78                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   59                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   59                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   57                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   57                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   42   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47   56                                                  
CONECT   56   55    9                                                       
CONECT   57   29   23   58                                                  
CONECT   58   57                                                            
CONECT   59   21   15   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   69                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   61   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   13    8   79                                                  
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

View in JSmol

Synonyms

Value	Source
40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1,.1,.0,]tetracontan-38-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₅₄H₉₀O₂₅

Average Mass

1139.2890 Da

Monoisotopic Mass

1138.57712 Da

IUPAC Name

40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1^{3,7}.1^{9,13}.0^{27,32}]tetracontan-38-yl 2-methylbut-2-enoate

Traditional Name

40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1^{3,7}.1^{9,13}.0^{27,32}]tetracontan-38-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O)C(C)OC(OC4C(C)OC(OC5C(O)C(O)C(C)OC5O1)C(OC(=O)C(C)=CC)C4O)C3OC1OC(C)C(O)C(O)C1OC(=O)C(C)C(C)O)C2O

InChI Identifier

InChI=1S/C54H90O25/c1-11-20-31-21-18-16-14-13-15-17-19-22-32(56)73-42-35(59)28(8)67-50(40(42)64)77-43-36(60)29(9)70-54(47(43)79-52-44(37(61)33(57)27(7)69-52)75-49(66)24(4)25(5)55)76-41-30(10)71-53(46(39(41)63)74-48(65)23(3)12-2)78-45-38(62)34(58)26(6)68-51(45)72-31/h12,24-31,33-47,50-55,57-64H,11,13-22H2,1-10H3

InChI Key

GJTLOGFPCMLBGM-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
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
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
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	4.06	ChemAxon
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	353.27 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	268.78 m³·mol⁻¹	ChemAxon
Polarizability	118.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162976776

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate (NP0327786)

MOL for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

3D MOL for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

3D SDF for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

3D-SDF for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

PDB for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

3D PDB for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

SMILES for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

INCHI for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

Structure for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)

3D Structure for NP0327786 (40-({4,5-dihydroxy-3-[(3-hydroxy-2-methylbutanoyl)oxy]-6-methyloxan-2-yl}oxy)-6,12,30,31,37,39-hexahydroxy-5,11,29,36-tetramethyl-15-oxo-25-propyl-2,4,8,10,14,26,28,33,35-nonaoxapentacyclo[32.2.2.1³,⁷.1⁹,¹³.0²⁷,³²]tetracontan-38-yl 2-methylbut-2-enoate)