NP-MRD: Showing NP-Card for 3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate (NP0227795)

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Record Information

Version

2.0

Created at

2022-09-06 07:14:22 UTC

Updated at

2022-09-06 07:14:22 UTC

NP-MRD ID

NP0227795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate

Description

3-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[17-hydroxy-2-methyl-16-oxo-14-(5-oxooxolan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11(15)-en-5-yl]oxy}-2-methyloxan-4-yl acetate 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. 3-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[17-hydroxy-2-methyl-16-oxo-14-(5-oxooxolan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11(15)-en-5-yl]oxy}-2-methyloxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508522D          

 58 65  0  0  0  0            999 V2000
    8.4420    8.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    8.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    7.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    2.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    7.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859    8.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    9.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    8.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    9.4332    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
 12 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
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 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
 37 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
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 45 47  1  0  0  0  0
 42 47  1  0  0  0  0
 28 48  1  0  0  0  0
 23 48  1  0  0  0  0
  9 49  1  0  0  0  0
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 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
    4.3553   -3.7866    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -2.5402    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0398   -1.0755    1.4424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5279   -1.3315    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2830    0.2378    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.5123    1.7335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9799    1.8613    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813    1.8674    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    0.9278    0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.8933   -0.0778   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1446    1.0717    0.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7472   -0.0765   -0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5125    1.1153   -1.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3059    0.0499    2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241508522D          

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M  END
> <DATABASE_ID>
NP0227795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2COC(OC3C(C)OC(CC3OC(C)=O)OC3CCC4(C)C(CCC5C4C(O)C(=O)C4=C5CCC4C4COC(=O)C4)C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O17/c1-16-31(44)35(48)37(50)40(54-16)57-26-15-52-39(36(49)32(26)45)58-38-17(2)53-28(13-25(38)55-18(3)42)56-21-9-10-41(4)20(12-21)5-6-24-23-8-7-22(19-11-27(43)51-14-19)29(23)33(46)34(47)30(24)41/h16-17,19-22,24-26,28,30-32,34-40,44-45,47-50H,5-15H2,1-4H3

> <INCHI_KEY>
GNDATOPHBPSYMI-UHFFFAOYSA-N

> <FORMULA>
C41H60O17

> <MOLECULAR_WEIGHT>
824.914

> <EXACT_MASS>
824.383050472

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
87.1579388292537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[17-hydroxy-2-methyl-16-oxo-14-(5-oxooxolan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-en-5-yl]oxy}-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
0.4269793273333323

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.437511311212873

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.921239459494503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182606379343

> <JCHEM_POLAR_SURFACE_AREA>
246.42999999999995

> <JCHEM_REFRACTIVITY>
195.48730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[17-hydroxy-2-methyl-16-oxo-14-(5-oxooxolan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-en-5-yl]oxy}-2-methyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      15.758  15.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.242  14.983   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.719  13.534   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.203  13.263   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.103   6.292   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.580   4.844   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.110   7.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.131  -3.824   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.084  -2.878   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.564  -3.306   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.211  14.441   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.695  14.170   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.734  15.889   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.741  17.066   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      13.250  16.160   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.773  17.609   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   31   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   42                                                       
CONECT   48   28   23                                                       
CONECT   49    9   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    6   52                                                  
CONECT   52   51                                                            
CONECT   53    4   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[17-hydroxy-2-methyl-16-oxo-14-(5-oxooxolan-3-yl)tetracyclo[8.7.0.0,.0,]heptadec-11(15)-en-5-yl]oxy}-2-methyloxan-4-yl acetic acid	Generator
3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[17-hydroxy-2-methyl-16-oxo-14-(5-oxooxolan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-en-5-yl]oxy}-2-methyloxan-4-yl acetic acid	Generator

Chemical Formula

C₄₁H₆₀O₁₇

Average Mass

824.9140 Da

Monoisotopic Mass

824.38305 Da

IUPAC Name

3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[17-hydroxy-2-methyl-16-oxo-14-(5-oxooxolan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-en-5-yl]oxy}-2-methyloxan-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2COC(OC3C(C)OC(CC3OC(C)=O)OC3CCC4(C)C(CCC5C4C(O)C(=O)C4=C5CCC4C4COC(=O)C4)C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H60O17/c1-16-31(44)35(48)37(50)40(54-16)57-26-15-52-39(36(49)32(26)45)58-38-17(2)53-28(13-25(38)55-18(3)42)56-21-9-10-41(4)20(12-21)5-6-24-23-8-7-22(19-11-27(43)51-14-19)29(23)33(46)34(47)30(24)41/h16-17,19-22,24-26,28,30-32,34-40,44-45,47-50H,5-15H2,1-4H3

InChI Key

GNDATOPHBPSYMI-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 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

Steroidal glycoside
Oligosaccharide
Steroid lactone
Hydroxysteroid
12-oxosteroid
11-hydroxysteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	-0.42	ALOGPS
logP	0.43	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	246.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	195.49 m³·mol⁻¹	ChemAxon
Polarizability	87.16 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

LOTUS database [Link]

Showing NP-Card for 3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate (NP0227795)

MOL for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

3D MOL for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

3D SDF for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

3D-SDF for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

PDB for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

3D PDB for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

SMILES for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

INCHI for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

Structure for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)

3D Structure for NP0227795 (3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[10-hydroxy-9a-methyl-11-oxo-1-(5-oxooxolan-3-yl)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-7-yl]oxy}-2-methyloxan-4-yl acetate)