NP-MRD: Showing NP-Card for 33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate (NP0220917)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-05 22:21:42 UTC

Updated at

2022-09-05 22:21:42 UTC

NP-MRD ID

NP0220917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate

Description

33-{[5-(Acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]Tritriacontan-7-yl 3-hydroxy-2-methylbutanoate 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 33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]Tritriacontan-7-yl 3-hydroxy-2-methylbutanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200212D          

 66 70  0  0  0  0            999 V2000
   -0.7441    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -0.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282    0.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -2.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 18 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
  4 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 40 52  1  0  0  0  0
 34 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 54 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END


  Mrv1652309062200212D          

 66 70  0  0  0  0            999 V2000
   -0.7441    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -0.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282    0.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -2.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 18 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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
  4 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 40 52  1  0  0  0  0
 34 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 54 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2OC(=O)C(C)C(C)O)OC2C(O)C(C)OC(OC3C(O)C(O)C(C)OC3O1)C2OC1OC(C)C(OC(C)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O21/c1-9-17-27-18-15-13-11-10-12-14-16-19-28(48)62-39-36(63-41(55)20(2)21(3)46)30(50)23(5)57-44(39)64-37-31(51)24(6)58-45(65-38-32(52)29(49)22(4)56-43(38)61-27)40(37)66-42-34(54)33(53)35(25(7)59-42)60-26(8)47/h20-25,27,29-40,42-46,49-54H,9-19H2,1-8H3

> <INCHI_KEY>
PZVXILWUBLKOBQ-UHFFFAOYSA-N

> <FORMULA>
C45H76O21

> <MOLECULAR_WEIGHT>
953.082

> <EXACT_MASS>
952.487909467

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.50246088317711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0^{3,8}.0^{22,27}]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate

> <JCHEM_LOGP>
3.0110721433333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.596827203657085

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.062025972628623

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7867816068477316

> <JCHEM_POLAR_SURFACE_AREA>
294.3499999999999

> <JCHEM_REFRACTIVITY>
223.23520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0^{3,8}.0^{22,27}]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.389   0.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.151   0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.921  -1.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.461  -1.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231   0.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.461   1.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231   2.818   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.771   2.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   1.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.250   0.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.020  -0.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.560  -0.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.330  -1.814   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.701  -1.183   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.471   0.151   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.302  -1.885   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.701  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.471  -5.184   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.011  -5.184   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.781  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.321  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.011  -2.516   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.571  -1.239   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.471  -2.516   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.632  -0.985   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.039  -0.358   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.285  -1.264   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.200   1.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.954   2.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.607   1.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.768   3.331   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.853   0.894   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.701  -6.517   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.161  -6.517   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.391  -7.851   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.161  -9.185   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.851  -7.851   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.081  -9.185   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.081  -6.517   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.851  -5.184   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.250  -4.481   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.541  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.771  -2.516   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.400  -3.147   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.231  -2.516   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.461  -3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.921  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.231  -5.184   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.461  -6.517   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.771  -5.184   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.541  -6.517   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.391  -5.184   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.161  -3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.391  -2.516   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.161  -1.183   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.391   0.151   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.161   1.485   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.851   0.151   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.081   1.485   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.851   2.818   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.391   2.818   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.081   4.152   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       7.081  -1.183   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.541  -1.183   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       7.851  -2.516   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       7.081  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   18   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43    4                                                       
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
CONECT   52   40   34   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   65                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   54   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

View in JSmol

Synonyms

Value	Source
33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0,.0,]tritriacontan-7-yl 3-hydroxy-2-methylbutanoic acid	Generator

Chemical Formula

C₄₅H₇₆O₂₁

Average Mass

953.0820 Da

Monoisotopic Mass

952.48791 Da

IUPAC Name

33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0^{3,8}.0^{22,27}]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate

Traditional Name

33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0^{3,8}.0^{22,27}]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2OC(=O)C(C)C(C)O)OC2C(O)C(C)OC(OC3C(O)C(O)C(C)OC3O1)C2OC1OC(C)C(OC(C)=O)C(O)C1O

InChI Identifier

InChI=1S/C45H76O21/c1-9-17-27-18-15-13-11-10-12-14-16-19-28(48)62-39-36(63-41(55)20(2)21(3)46)30(50)23(5)57-44(39)64-37-31(51)24(6)58-45(65-38-32(52)29(49)22(4)56-43(38)61-27)40(37)66-42-34(54)33(53)35(25(7)59-42)60-26(8)47/h20-25,27,29-40,42-46,49-54H,9-19H2,1-8H3

InChI Key

PZVXILWUBLKOBQ-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
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	3.01	ChemAxon
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-2.8	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	10	ChemAxon
Refractivity	223.24 m³·mol⁻¹	ChemAxon
Polarizability	99.5 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

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

162820102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate (NP0220917)

MOL for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

3D MOL for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

3D SDF for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

3D-SDF for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

PDB for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

3D PDB for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

SMILES for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

INCHI for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

Structure for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)

3D Structure for NP0220917 (33-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-7-yl 3-hydroxy-2-methylbutanoate)