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}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate (NP0267979)

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Record Information

Version

2.0

Created at

2022-09-08 12:56:53 UTC

Updated at

2022-09-08 12:56:53 UTC

NP-MRD ID

NP0267979

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}-3,4-dihydroxy-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}-3,4-dihydroxy-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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}-3,4-dihydroxy-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


  Mrv1533004151518362D          

 65 72  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
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 64 65  1  0  0  0  0
M  END

     RDKit          3D

131138  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004151518362D          

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M  END
> <DATABASE_ID>
NP0267979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CCC3(C)C(C2)C(CC2(O)C3CCC3(C)C(CCC23O)C2=COC(=O)C=C2)OC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H66O21/c1-18-36(64-40-35(55)32(52)37(26(16-46)63-40)65-39-33(53)30(50)29(49)25(15-45)62-39)31(51)34(54)38(59-18)61-21-7-10-41(3)23(13-21)24(60-19(2)47)14-43(56)27(41)9-11-42(4)22(8-12-44(42,43)57)20-5-6-28(48)58-17-20/h5-6,17-18,21-27,29-40,45-46,49-57H,7-16H2,1-4H3

> <INCHI_KEY>
OKATZWGXQGDSHL-UHFFFAOYSA-N

> <FORMULA>
C44H66O21

> <MOLECULAR_WEIGHT>
930.991

> <EXACT_MASS>
930.409659145

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.82639286834336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <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}-3,4-dihydroxy-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>
-0.49

> <JCHEM_LOGP>
-2.9326611643333353

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21085703906203

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.764900744520935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5253614987192528

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
216.25940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e+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}-3,4-dihydroxy-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                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.509   2.583   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.874   2.670   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.858  -5.127   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.064   4.573   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.071   5.750   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.555   5.479   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.594   7.199   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.006  -4.846   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.490  -5.117   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.451  -6.836   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.927  -8.284   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.959  -7.742   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.436  -9.191   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.429 -10.368   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.945 -10.097   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      18.937 -11.274   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.453 -11.003   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      20.977  -9.555   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      18.414 -12.723   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      19.407 -13.900   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      16.898 -12.994   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.375 -14.442   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      15.906 -11.816   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      14.390 -12.087   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      17.475  -7.471   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      18.468  -8.649   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      17.998  -6.023   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      19.514  -5.752   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   17                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   25                                             
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   25                                             
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   15   20   26                                             
CONECT   26   25                                                            
CONECT   27   22   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   13   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    4   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    2   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   64                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   62                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   51   61                                                  
CONECT   61   60                                                            
CONECT   62   49   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   44   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    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}-3,4-dihydroxy-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}-3,4-dihydroxy-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

C₄₄H₆₆O₂₁

Average Mass

930.9910 Da

Monoisotopic Mass

930.40966 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}-3,4-dihydroxy-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}-3,4-dihydroxy-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

CC1OC(OC2CCC3(C)C(C2)C(CC2(O)C3CCC3(C)C(CCC23O)C2=COC(=O)C=C2)OC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C44H66O21/c1-18-36(64-40-35(55)32(52)37(26(16-46)63-40)65-39-33(53)30(50)29(49)25(15-45)62-39)31(51)34(54)38(59-18)61-21-7-10-41(3)23(13-21)24(60-19(2)47)14-43(56)27(41)9-11-42(4)22(8-12-44(42,43)57)20-5-6-28(48)58-17-20/h5-6,17-18,21-27,29-40,45-46,49-57H,7-16H2,1-4H3

InChI Key

OKATZWGXQGDSHL-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 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
20-hydroxysteroid
Steroid ester
Pregnane-skeleton
Hydroxysteroid
5-hydroxysteroid
14-hydroxysteroid
17-hydroxysteroid
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
Benzenoid
Monocyclic benzene moiety
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
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	-0.49	ALOGPS
logP	-2.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	216.26 m³·mol⁻¹	ChemAxon
Polarizability	94.83 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}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate (NP0267979)

MOL for NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-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 NP0267979 (7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate)