NP-MRD: Showing NP-Card for 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester (NP0335511)

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Record Information

Version

2.0

Created at

2024-09-11 01:56:44 UTC

Updated at

2024-09-11 01:56:45 UTC

NP-MRD ID

NP0335511

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester

Description

22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304282D          

 86 93  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262304282D          

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   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890   -6.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293   -4.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4763   -7.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -4.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327   -4.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -7.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109   -3.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -0.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683   -5.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5436   -5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311   -2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -4.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200   -6.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547   -1.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 22  1  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 22  2  0  0  0  0
 24  3  1  0  0  0  0
 25  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28  9  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 31 24  1  0  0  0  0
 32 12  1  0  0  0  0
 32 30  1  0  0  0  0
 33 13  1  0  0  0  0
 33 30  1  0  0  0  0
 34 15  1  0  0  0  0
 34 24  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 17  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 47 43  1  0  0  0  0
 48 44  1  0  0  0  0
 49 46  1  0  0  0  0
 50 38  1  0  0  0  0
 50 46  1  0  0  0  0
 51 45  1  0  0  0  0
 52 23  1  0  0  0  0
 53 47  1  0  0  0  0
 54 48  1  0  0  0  0
 55 49  1  0  0  0  0
 56 51  1  0  0  0  0
 57  7  1  0  0  0  0
 57 14  1  0  0  0  0
 57 31  1  0  0  0  0
 57 32  1  0  0  0  0
 58  8  1  0  0  0  0
 58 28  1  0  0  0  0
 58 33  1  0  0  0  0
 58 39  1  0  0  0  0
 59 18  1  0  0  0  0
 60 19  1  0  0  0  0
 61 25  2  0  0  0  0
 62 26  2  0  0  0  0
 63 27  2  0  0  0  0
 64 39  1  0  0  0  0
 65 40  1  0  0  0  0
 66 41  1  0  0  0  0
 67 42  1  0  0  0  0
 68 43  1  0  0  0  0
 69 44  1  0  0  0  0
 70 45  1  0  0  0  0
 71 46  1  0  0  0  0
 72 47  1  0  0  0  0
 73 48  1  0  0  0  0
 74 49  1  0  0  0  0
 75 52  2  0  0  0  0
 76 20  1  0  0  0  0
 76 25  1  0  0  0  0
 77 21  1  0  0  0  0
 77 26  1  0  0  0  0
 78 27  1  0  0  0  0
 78 34  1  0  0  0  0
 79 29  1  0  0  0  0
 79 53  1  0  0  0  0
 80 35  1  0  0  0  0
 80 53  1  0  0  0  0
 81 36  1  0  0  0  0
 81 54  1  0  0  0  0
 82 37  1  0  0  0  0
 82 56  1  0  0  0  0
 83 38  1  0  0  0  0
 83 55  1  0  0  0  0
 84 50  1  0  0  0  0
 84 54  1  0  0  0  0
 85 51  1  0  0  0  0
 85 55  1  0  0  0  0
 86 52  1  0  0  0  0
 86 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C58H90O28/c1-22(15-34(78-27(6)63)24(3)31-11-12-32-30-10-9-28-16-29(79-53-47(72)43(68)40(65)35(18-59)80-53)17-39(64)58(28,8)33(30)13-14-57(31,32)7)23(2)52(75)86-56-51(45(70)42(67)37(82-56)20-76-25(4)61)85-55-49(74)46(71)50(38(83-55)21-77-26(5)62)84-54-48(73)44(69)41(66)36(19-60)81-54/h9,24,29-51,53-56,59-60,64-74H,10-21H2,1-8H3/b23-22-

> <INCHI_KEY>
WROICLPHNFHHKX-FCQUAONHNA-N

> <FORMULA>
C58H90O28

> <MOLECULAR_WEIGHT>
1235.33

> <EXACT_MASS>
1234.561862258

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
128.04759491165183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_LOGP>
-2.493871916000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.183815907430047

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750326187107884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64940233431213

> <JCHEM_POLAR_SURFACE_AREA>
432.8000000000002

> <JCHEM_REFRACTIVITY>
287.65569999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.619  -0.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.736  -4.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.269 -13.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.247   5.662   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.988   1.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.637   5.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.152  -9.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.787  -4.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.160 -11.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.513   1.172   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.094  -0.254   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.681  -3.270   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.689 -12.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.772   5.452   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.207 -10.661   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.313  -5.117   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.105  -9.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.787 -12.087   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.893  -6.544   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.842 -13.303   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.419  -6.755   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.576  -8.813   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.207   1.134   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.317 -13.092   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.995  -7.387   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.630 -10.029   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.364  -5.539   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.148  -1.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.736 -11.666   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.470  -7.176   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.783  -4.112   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.630   6.657   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      23.678  -9.656   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.101  -1.843   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.163 -11.829   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.717   6.668   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.669   4.937   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      23.313 -12.298   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.948  -7.760   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -6.716   2.040   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      21.422 -14.729   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.999  -8.181   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.101  -9.024   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      18.371 -14.308   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      17.940  -6.171   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.623  -1.259   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.207  -3.480   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      12.634 -10.823   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.353   4.025   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -2.168   2.854   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.681 -10.450   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      11.258  -3.902   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.525  -8.392   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      17.211 -11.455   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      14.889  -5.749   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      13.729  -2.897   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   57                                                            
CONECT    8   58                                                            
CONECT    9   10   28                                                       
CONECT   10    9   30                                                       
CONECT   11   12   31                                                       
CONECT   12   11   32                                                       
CONECT   13   14   33                                                       
CONECT   14   13   57                                                       
CONECT   15   22   34                                                       
CONECT   16   28   29                                                       
CONECT   17   29   39                                                       
CONECT   18   35   59                                                       
CONECT   19   36   60                                                       
CONECT   20   37   76                                                       
CONECT   21   38   77                                                       
CONECT   22    1   15   23                                                  
CONECT   23    2   22   52                                                  
CONECT   24    3   31   34                                                  
CONECT   25    4   61   76                                                  
CONECT   26    5   62   77                                                  
CONECT   27    6   63   78                                                  
CONECT   28    9   16   58                                                  
CONECT   29   16   17   79                                                  
CONECT   30   10   32   33                                                  
CONECT   31   11   24   57                                                  
CONECT   32   12   30   57                                                  
CONECT   33   13   30   58                                                  
CONECT   34   15   24   78                                                  
CONECT   35   18   40   80                                                  
CONECT   36   19   41   81                                                  
CONECT   37   20   42   82                                                  
CONECT   38   21   50   83                                                  
CONECT   39   17   58   64                                                  
CONECT   40   35   43   65                                                  
CONECT   41   36   44   66                                                  
CONECT   42   37   45   67                                                  
CONECT   43   40   47   68                                                  
CONECT   44   41   48   69                                                  
CONECT   45   42   51   70                                                  
CONECT   46   49   50   71                                                  
CONECT   47   43   53   72                                                  
CONECT   48   44   54   73                                                  
CONECT   49   46   55   74                                                  
CONECT   50   38   46   84                                                  
CONECT   51   45   56   85                                                  
CONECT   52   23   75   86                                                  
CONECT   53   47   79   80                                                  
CONECT   54   48   81   84                                                  
CONECT   55   49   83   85                                                  
CONECT   56   51   82   86                                                  
CONECT   57    7   14   31   32                                             
CONECT   58    8   28   33   39                                             
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   45                                                            
CONECT   71   46                                                            
CONECT   72   47                                                            
CONECT   73   48                                                            
CONECT   74   49                                                            
CONECT   75   52                                                            
CONECT   76   20   25                                                       
CONECT   77   21   26                                                       
CONECT   78   27   34                                                       
CONECT   79   29   53                                                       
CONECT   80   35   53                                                       
CONECT   81   36   54                                                       
CONECT   82   37   56                                                       
CONECT   83   38   55                                                       
CONECT   84   50   54                                                       
CONECT   85   51   55                                                       
CONECT   86   52   56                                                       
MASTER        0    0    0    0    0    0    0    0   86    0  186    0
END

View in JSmol

Synonyms

Value	Source
22R-Acetoxy-1a,3b-dihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester	Generator
22R-Acetoxy-1a,3b-dihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester	Generator
22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester	Generator
22R-Acetoxy-1α,3β-dihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester	Generator
22R-Acetoxy-1α,3β-dihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester	Generator

Chemical Formula

C₅₈H₉₀O₂₈

Average Mass

1235.3300 Da

Monoisotopic Mass

1234.56186 Da

IUPAC Name

6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

Traditional Name

6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl)-2,3-dimethylhept-2-enoate

CAS Registry Number

Not Available

SMILES

CC(C(C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C58H90O28/c1-22(15-34(78-27(6)63)24(3)31-11-12-32-30-10-9-28-16-29(79-53-47(72)43(68)40(65)35(18-59)80-53)17-39(64)58(28,8)33(30)13-14-57(31,32)7)23(2)52(75)86-56-51(45(70)42(67)37(82-56)20-76-25(4)61)85-55-49(74)46(71)50(38(83-55)21-77-26(5)62)84-54-48(73)44(69)41(66)36(19-60)81-54/h9,24,29-51,53-56,59-60,64-74H,10-21H2,1-8H3/b23-22-

InChI Key

WROICLPHNFHHKX-FCQUAONHNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Ergostane-skeleton
Steroidal glycoside
Oligosaccharide
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Diterpenoid
1-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	-2.5	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	432.8 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	287.66 m³·mol⁻¹	ChemAxon
Polarizability	128.05 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester (NP0335511)

MOL for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

3D MOL for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

3D SDF for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

3D-SDF for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

PDB for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

3D PDB for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

SMILES for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

INCHI for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

Structure for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)

3D Structure for NP0335511 (22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester)