NP-MRD: Showing NP-Card for 7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate (NP0230267)

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Record Information

Version

2.0

Created at

2022-09-06 10:40:07 UTC

Updated at

2022-09-06 10:40:07 UTC

NP-MRD ID

NP0230267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate

Description

139953-35-8, Also known as marsdekoiside b, 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. Based on a literature review very few articles have been published on 139953-35-8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212402D          

 66 73  0  0  0  0            999 V2000
    6.9542   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1102   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6420   -3.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END

     RDKit          3D

142149  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062212402D          

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M  END
> <DATABASE_ID>
NP0230267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)C3=CC=CC=C3)C3(C)C(O)(CCC43O)C(C)O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O17/c1-25-38(51)42(59-9)39(52)44(62-25)66-41-27(3)61-37(23-33(41)58-8)65-40-26(2)60-36(22-32(40)57-7)63-31-16-17-45(5)30(21-31)15-18-48(55)34(45)24-35(64-43(53)29-13-11-10-12-14-29)46(6)47(54,28(4)50)19-20-49(46,48)56/h10-14,25-28,30-42,44,50-52,54-56H,15-24H2,1-9H3

> <INCHI_KEY>
OVOSPCKCJQHZPN-UHFFFAOYSA-N

> <FORMULA>
C49H76O17

> <MOLECULAR_WEIGHT>
937.13

> <EXACT_MASS>
936.508250987

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
101.8649743642768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl benzoate

> <JCHEM_LOGP>
3.592627599000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.785244412139601

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181063344980142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1355438885466684

> <JCHEM_POLAR_SURFACE_AREA>
230.74999999999994

> <JCHEM_REFRACTIVITY>
233.2356

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         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  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.533   1.947   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  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.925  -4.117   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.401  -5.566   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.441  -3.846   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.964  -2.398   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.480  -2.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.472  -3.304   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.949  -4.752   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.433  -5.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.034  -1.800   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.407  -0.535   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.414   0.642   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.884  -1.984   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.874   2.670   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.006  -4.846   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.490  -5.117   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.451  -6.836   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.458  -5.659   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.959  -7.742   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.436  -9.191   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.920  -9.462   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.927  -8.284   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.411  -8.556   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.419  -7.378   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.888 -10.004   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.372 -10.275   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.881 -11.181   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.358 -12.630   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.350 -13.807   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.397 -10.910   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.390 -12.087   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      17.475  -7.471   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.468  -8.649   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      17.998  -6.023   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   38                                             
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   30   31   38                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   36                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   15   29   39                                             
CONECT   39   38                                                            
CONECT   40   12    7                                                       
CONECT   41    5   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   66                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   64                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   53   63                                                  
CONECT   63   62                                                            
CONECT   64   51   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   46                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
Marsdekoiside b	MeSH
12-O-Benzoyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl(1-4)-O-beta-D-oleandropyranosyl(1-4)-O-beta-D-cymaropyranoside	MeSH

Chemical Formula

C₄₉H₇₆O₁₇

Average Mass

937.1300 Da

Monoisotopic Mass

936.50825 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)C3=CC=CC=C3)C3(C)C(O)(CCC43O)C(C)O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1

InChI Identifier

InChI=1S/C49H76O17/c1-25-38(51)42(59-9)39(52)44(62-25)66-41-27(3)61-37(23-33(41)58-8)65-40-26(2)60-36(22-32(40)57-7)63-31-16-17-45(5)30(21-31)15-18-48(55)34(45)24-35(64-43(53)29-13-11-10-12-14-29)46(6)47(54,28(4)50)19-20-49(46,48)56/h10-14,25-28,30-42,44,50-52,54-56H,15-24H2,1-9H3

InChI Key

OVOSPCKCJQHZPN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Pregnane-skeleton
20-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Ether
Dialkyl ether
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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

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

2340552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083306

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-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate (NP0230267)

MOL for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

3D MOL for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

3D SDF for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

3D-SDF for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

PDB for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

3D PDB for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

SMILES for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

INCHI for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

Structure for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)

3D Structure for NP0230267 (7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-11-yl benzoate)