NP-MRD: Showing NP-Card for 7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate (NP0271708)

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Record Information

Version

2.0

Created at

2022-09-08 18:05:31 UTC

Updated at

2022-09-08 18:05:31 UTC

NP-MRD ID

NP0271708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate

Description

5-[(5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl acetate belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate is found in Drimia maritima. 5-[(5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503422D          

 66 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

134141  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004181503422D          

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M  END
> <DATABASE_ID>
NP0271708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(OC2CCC3(C)C(C2)C(CC2(O)C3CCC3(C)C(CCC23O)C2=COC(=O)C=C2)OC(C)=O)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H68O21/c1-19-36(65-40-34(54)32(52)37(27(17-47)64-40)66-39-33(53)31(51)30(50)26(16-46)63-39)38(58-5)35(55)41(60-19)62-22-8-11-42(3)24(14-22)25(61-20(2)48)15-44(56)28(42)10-12-43(4)23(9-13-45(43,44)57)21-6-7-29(49)59-18-21/h6-7,18-19,22-28,30-41,46-47,50-57H,8-17H2,1-5H3

> <INCHI_KEY>
XWKNOBXBRQPMTE-UHFFFAOYSA-N

> <FORMULA>
C45H68O21

> <MOLECULAR_WEIGHT>
945.018

> <EXACT_MASS>
944.42530921

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.93765740109578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl acetate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-2.289534660666667

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.220550784109562

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779217231914645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.503151011128767

> <JCHEM_POLAR_SURFACE_AREA>
319.51

> <JCHEM_REFRACTIVITY>
221.0106

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-10,11-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      12.981  -4.210   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.509   2.583   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.874   2.670   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.858  -5.127   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.064   4.573   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.071   5.750   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.555   5.479   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.594   7.199   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.006  -4.846   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.490  -5.117   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.451  -6.836   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.927  -8.284   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.959  -7.742   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.436  -9.191   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.429 -10.368   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      17.945 -10.097   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      18.937 -11.274   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.453 -11.003   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      20.977  -9.555   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.414 -12.723   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      19.407 -13.900   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.898 -12.994   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.375 -14.442   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      15.906 -11.816   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.390 -12.087   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      17.475  -7.471   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      18.468  -8.649   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      17.998  -6.023   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      19.514  -5.752   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   27                                             
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   17   22   28                                             
CONECT   28   27                                                            
CONECT   29   24   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   15   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    6   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    3   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   65                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   63                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   52   62                                                  
CONECT   62   61                                                            
CONECT   63   50   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   45   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0,.0,]heptadecan-8-yl acetic acid	Generator
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl acetic acid	Generator

Chemical Formula

C₄₅H₆₈O₂₁

Average Mass

945.0180 Da

Monoisotopic Mass

944.42531 Da

IUPAC Name

5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl acetate

Traditional Name

5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-10,11-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl acetate

CAS Registry Number

Not Available

SMILES

COC1C(O)C(OC2CCC3(C)C(C2)C(CC2(O)C3CCC3(C)C(CCC23O)C2=COC(=O)C=C2)OC(C)=O)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C45H68O21/c1-19-36(65-40-34(54)32(52)37(27(17-47)64-40)66-39-33(53)31(51)30(50)26(16-46)63-39)38(58-5)35(55)41(60-19)62-22-8-11-42(3)24(14-22)25(61-20(2)48)15-44(56)28(42)10-12-43(4)23(9-13-45(43,44)57)21-6-7-29(49)59-18-21/h6-7,18-19,22-28,30-41,46-47,50-57H,8-17H2,1-5H3

InChI Key

XWKNOBXBRQPMTE-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

Species Name	Source	Reference
Drimia maritima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroidal glycoside
Oligosaccharide
Steroid ester
14-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Pyranone
Oxane
Pyran
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Polyol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-0.21	ALOGPS
logP	-2.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	319.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	221.01 m³·mol⁻¹	ChemAxon
Polarizability	96.94 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 7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate (NP0271708)

MOL for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

3D MOL for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

3D SDF for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

3D-SDF for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

PDB for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

3D PDB for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

SMILES for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

INCHI for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

Structure for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)

3D Structure for NP0271708 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)