NP-MRD: Showing NP-Card for 16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate (NP0265664)

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Record Information

Version

2.0

Created at

2022-09-08 09:43:43 UTC

Updated at

2022-09-08 09:43:43 UTC

NP-MRD ID

NP0265664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate

Description

[16'-(Acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-2'(9'),18'-dien-7'-yl]methyl 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. [16'-(Acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-2'(9'),18'-dien-7'-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161516092D          

 68 75  0  0  0  0            999 V2000
    8.5863    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9582   -0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8497   -1.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1010   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2494    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    1.9563    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  8 15  1  0  0  0  0
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  2 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

132139  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161516092D          

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M  END
> <DATABASE_ID>
NP0265664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(OC3C(C2COC(C)=O)C2=C(C4CC=C5CC(CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)C5(C)C4CC2)OC(C)=O)C3=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H64O21/c1-18-15-60-47(43(57)35(18)54)30(16-58-20(3)48)34-28-11-12-29-27(33(28)37(56)39(34)68-47)10-9-25-13-26(62-21(4)49)14-32(46(25,29)8)66-44-40(36(55)31(53)17-59-44)67-45-42(65-24(7)52)41(64-23(6)51)38(19(2)61-45)63-22(5)50/h9,18-19,26-27,29-32,34-36,38-45,53-55,57H,10-17H2,1-8H3

> <INCHI_KEY>
GNRPLGRHCYAADO-UHFFFAOYSA-N

> <FORMULA>
C47H64O21

> <MOLECULAR_WEIGHT>
965.008

> <EXACT_MASS>
964.394009081

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
97.97060267837995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-yl]methyl acetate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.008837382333331284

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.92560029826744

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180814511116125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3552861616471397

> <JCHEM_POLAR_SURFACE_AREA>
284.87

> <JCHEM_REFRACTIVITY>
225.52160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      16.028   1.269   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.508   1.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.965  -0.421   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.445  -0.671   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.469   0.520   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.778  -0.856   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.255  -0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.006   0.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.374   1.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.606   3.125   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.403   4.088   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.969   3.527   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.737   2.005   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.767   4.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.483   1.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.792  -0.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.255  -0.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.563  -1.714   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.026  -1.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.180  -0.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.642  -0.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.204   0.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.487   2.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.025   2.146   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.716   3.522   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.870   4.809   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.332   4.720   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.514   6.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.177   7.382   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.669   8.669   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.715   7.472   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.406   8.848   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.561   6.185   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.098   6.275   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.790   7.651   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.943   8.938   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.635  10.314   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.788  11.600   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.172  10.403   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.863  11.779   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.017  13.066   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.480  12.977   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.708  14.442   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.018   9.117   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.556   9.206   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.247  10.582   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.401  11.869   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.784  10.672   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.327   7.740   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.173   6.454   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.711   6.543   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.557   5.256   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.402   7.919   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.871   0.859   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.562   2.236   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.408   0.949   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.100   2.325   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.637   2.415   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.741   0.591   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.432  -0.785   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.586  -2.072   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.970  -0.875   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.887  -1.331   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       7.655  -2.853   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      12.013   1.961   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      11.452   3.396   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      13.532   2.211   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      14.076   3.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   67                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   65                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   63                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   16   58                                                  
CONECT   16   15   17   63                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   54                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   59                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   54                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   49                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   35   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   24   20   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   17   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   15                                                       
CONECT   59   22   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   16    7   64                                                  
CONECT   64   63                                                            
CONECT   65    5   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    2   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Value	Source
[16'-(Acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosane]-2'(9'),18'-dien-7'-yl]methyl acetic acid	Generator
[16'-(Acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-yl]methyl acetic acid	Generator

Chemical Formula

C₄₇H₆₄O₂₁

Average Mass

965.0080 Da

Monoisotopic Mass

964.39401 Da

IUPAC Name

[16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(OC3C(C2COC(C)=O)C2=C(C4CC=C5CC(CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)C5(C)C4CC2)OC(C)=O)C3=O)C(O)C1O

InChI Identifier

InChI=1S/C47H64O21/c1-18-15-60-47(43(57)35(18)54)30(16-58-20(3)48)34-28-11-12-29-27(33(28)37(56)39(34)68-47)10-9-25-13-26(62-21(4)49)14-32(46(25,29)8)66-44-40(36(55)31(53)17-59-44)67-45-42(65-24(7)52)41(64-23(6)51)38(19(2)61-45)63-22(5)50/h9,18-19,26-27,29-32,34-36,38-45,53-55,57H,10-17H2,1-8H3

InChI Key

GNRPLGRHCYAADO-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
24-hydroxysteroid
23-hydroxysteroid
Steroid ester
Hydroxysteroid
15-oxosteroid
Oxosteroid
Delta-5-steroid
Pentacarboxylic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
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	1.65	ALOGPS
logP	0.0088	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	284.87 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	225.52 m³·mol⁻¹	ChemAxon
Polarizability	97.97 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 16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate (NP0265664)

MOL for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

3D MOL for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

3D SDF for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

3D-SDF for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

PDB for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

3D PDB for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

SMILES for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

INCHI for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

Structure for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)

3D Structure for NP0265664 (16'-(acetyloxy)-14'-[(4,5-dihydroxy-3-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-7'-ylmethyl acetate)