NP-MRD: Showing NP-Card for 7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione (NP0277334)

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Record Information

Version

2.0

Created at

2022-09-09 01:55:51 UTC

Updated at

2022-09-09 01:55:51 UTC

NP-MRD ID

NP0277334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione

Description

7-{[4-Methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,6-dione belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione is found in Vincetoxicum atratum. 7-{[4-Methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520182D          

 66 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004191520182D          

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> <DATABASE_ID>
NP0277334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CC3=CCC4C(CCC(C)(C5=C(C)OC=C5)C4=O)C3(C)CC2=O)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O18/c1-22-28(13-15-58-22)47(5)14-12-29-27(45(47)54)11-10-26-16-31(30(50)20-48(26,29)6)62-36-17-32(55-7)42(23(2)59-36)64-37-18-33(56-8)43(24(3)60-37)65-38-19-34(57-9)44(25(4)61-38)66-46-41(53)40(52)39(51)35(21-49)63-46/h10,13,15,23-25,27,29,31-44,46,49,51-53H,11-12,14,16-21H2,1-9H3

> <INCHI_KEY>
VZLBVKGFRIITIA-UHFFFAOYSA-N

> <FORMULA>
C48H72O18

> <MOLECULAR_WEIGHT>
937.086

> <EXACT_MASS>
936.471865478

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.30326450522058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,6-dione

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
3.8485370929999974

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199995293029023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21031720677228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7540763465954146

> <JCHEM_POLAR_SURFACE_AREA>
229.72999999999996

> <JCHEM_REFRACTIVITY>
230.3032

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -4.207  -6.875   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.747  -6.875   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.517  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.747  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.747  -1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.672  -2.530   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.493  -4.207   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.672  -0.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.565   0.986   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.993   1.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.983   0.383   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.167  -0.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.743  -2.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.207   1.127   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.057  -2.874   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.827  -4.207   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.367  -4.207   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.057  -5.541   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.827  -6.875   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.367  -6.875   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.137  -5.541   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.677  -5.541   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.447  -4.207   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -14.987  -4.207   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.447  -6.875   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.987  -6.875   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -15.757  -8.208   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.297  -8.208   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.067  -9.542   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -19.607  -9.542   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -20.377  -8.208   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.297 -10.876   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -18.067 -12.209   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -19.607 -12.209   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -20.377 -10.876   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -21.917 -10.876   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -22.687  -9.542   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -21.917  -8.208   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -22.687 -12.209   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -24.227 -12.209   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -21.917 -13.543   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -22.687 -14.877   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -20.377 -13.543   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -19.607 -14.877   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -15.757 -10.876   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -14.987 -12.209   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -14.987  -9.542   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -12.677  -8.208   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.447  -9.542   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -11.137  -8.208   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   20                                             
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   13    9   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    7   30                                                  
CONECT   30   29                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   66                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   64                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   63                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   61                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   50   60                                                  
CONECT   60   59                                                            
CONECT   61   48   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   43                                                       
CONECT   64   41   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   36                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₂O₁₈

Average Mass

937.0860 Da

Monoisotopic Mass

936.47187 Da

IUPAC Name

7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1,6-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CC3=CCC4C(CCC(C)(C5=C(C)OC=C5)C4=O)C3(C)CC2=O)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1

InChI Identifier

InChI=1S/C48H72O18/c1-22-28(13-15-58-22)47(5)14-12-29-27(45(47)54)11-10-26-16-31(30(50)20-48(26,29)6)62-36-17-32(55-7)42(23(2)59-36)64-37-18-33(56-8)43(24(3)60-37)65-38-19-34(57-9)44(25(4)61-38)66-46-41(53)40(52)39(51)35(21-49)63-46/h10,13,15,23-25,27,29,31-44,46,49,51-53H,11-12,14,16-21H2,1-9H3

InChI Key

VZLBVKGFRIITIA-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
Vincetoxicum atratum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Hydrophenanthrene
Phenanthrene
Glycosyl compound
O-glycosyl compound
Oxane
Furan
Heteroaromatic compound
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Dialkyl ether
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
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	2.41	ALOGPS
logP	3.85	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	229.73 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	230.3 m³·mol⁻¹	ChemAxon
Polarizability	100.3 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-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione (NP0277334)

MOL for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

3D MOL for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

3D SDF for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

3D-SDF for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

PDB for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

3D PDB for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

SMILES for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

INCHI for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

Structure for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)

3D Structure for NP0277334 (7-{[4-methoxy-5-({4-methoxy-5-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione)