NP-MRD: Showing NP-Card for 4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate (NP0318288)

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Record Information

Version

2.0

Created at

2022-09-11 18:41:50 UTC

Updated at

2022-09-11 18:41:50 UTC

NP-MRD ID

NP0318288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

4,5-Bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-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. 4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate is found in Trillium tschonoskii. 4,5-Bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503152D          

 62 69  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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    5.7738   -0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6386   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 12  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004261503152D          

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M  END
> <DATABASE_ID>
NP0318288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(OC3C(C2CO)C2=C(C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)C5(C)C4CC2)C3=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H60O19/c1-16-14-55-43(39(53)31(16)50)26(13-44)30-24-9-10-25-23(29(24)33(52)35(30)62-43)8-7-21-11-22(48)12-28(42(21,25)6)60-40-36(32(51)27(49)15-54-40)61-41-38(59-20(5)47)37(58-19(4)46)34(17(2)56-41)57-18(3)45/h7,16-17,22-23,25-28,30-32,34-41,44,48-51,53H,8-15H2,1-6H3

> <INCHI_KEY>
NSWDCEPUMRWKNN-UHFFFAOYSA-N

> <FORMULA>
C43H60O19

> <MOLECULAR_WEIGHT>
880.934

> <EXACT_MASS>
880.372879712

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.2611589898255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.873413438333334

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.921723239428882

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.179983995713911

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6798784435499874

> <JCHEM_POLAR_SURFACE_AREA>
272.72999999999996

> <JCHEM_REFRACTIVITY>
207.21860000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-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       7.483   1.128   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.792  -0.248   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.255  -0.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.563  -1.714   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.026  -1.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.180  -0.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.642  -0.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.204   0.681   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.741   0.591   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.487   2.057   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.025   2.146   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.716   3.522   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.870   4.809   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.332   4.720   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.514   6.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.177   7.382   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.669   8.669   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.715   7.472   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.406   8.848   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.561   6.185   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.098   6.275   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.790   7.651   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.943   8.938   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.635  10.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.788  11.600   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.172  10.403   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.863  11.779   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.017  13.066   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.480  12.977   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.708  14.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.018   9.117   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.556   9.206   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.247  10.582   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.401  11.869   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.784  10.672   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.327   7.740   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.173   6.454   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.711   6.543   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.557   5.256   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.402   7.919   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.871   0.859   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.562   2.236   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.408   0.949   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.100   2.325   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.637   2.415   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.887  -1.331   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.655  -2.853   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.013   1.961   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.452   3.396   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.532   2.211   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.076   3.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   61                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   59                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   57                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13   56                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   52                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   52                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   33   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   22   17   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   14   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   12                                                       
CONECT   57   13    7   58                                                  
CONECT   58   57                                                            
CONECT   59    5   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    2   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₃H₆₀O₁₉

Average Mass

880.9340 Da

Monoisotopic Mass

880.37288 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(OC3C(C2CO)C2=C(C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)C5(C)C4CC2)C3=O)C(O)C1O

InChI Identifier

InChI=1S/C43H60O19/c1-16-14-55-43(39(53)31(16)50)26(13-44)30-24-9-10-25-23(29(24)33(52)35(30)62-43)8-7-21-11-22(48)12-28(42(21,25)6)60-40-36(32(51)27(49)15-54-40)61-41-38(59-20(5)47)37(58-19(4)46)34(17(2)56-41)57-18(3)45/h7,16-17,22-23,25-28,30-32,34-41,44,48-51,53H,8-15H2,1-6H3

InChI Key

NSWDCEPUMRWKNN-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
Trillium tschonoskii	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
24-hydroxysteroid
23-hydroxysteroid
21-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
15-oxosteroid
Oxosteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	0.69	ALOGPS
logP	-0.87	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	272.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	207.22 m³·mol⁻¹	ChemAxon
Polarizability	89.26 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 4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate (NP0318288)

MOL for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

3D MOL for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

3D SDF for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

3D-SDF for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

PDB for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

3D PDB for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

SMILES for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

INCHI for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

Structure for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)

3D Structure for NP0318288 (4,5-bis(acetyloxy)-2-({4,5-dihydroxy-2-[3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-3'-oneoxy]oxan-3-yl}oxy)-6-methyloxan-3-yl acetate)