NP-MRD: Showing NP-Card for 1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate (NP0293616)

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Record Information

Version

2.0

Created at

2022-09-10 01:43:07 UTC

Updated at

2022-09-10 01:43:07 UTC

NP-MRD ID

NP0293616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate

Description

1-[16-(Acetyloxy)-10,11,14-trihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl 2-methylbut-2-enoate 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. 1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate is found in Marsdenia tomentosa. Based on a literature review very few articles have been published on 1-[16-(acetyloxy)-10,11,14-trihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203432D          

 66 72  0  0  0  0            999 V2000
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  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 58  1  0  0  0  0
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 60 65  1  0  0  0  0
 10 65  1  0  0  0  0
 14 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

146152  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102203432D          

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> <DATABASE_ID>
NP0293616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2C(C)OC(CC2OC)OC2CCC3(C)C(CCC4(O)C3CC(OC(C)=O)C3(C)C(O)(CCC43O)C(C)OC(=O)C(C)=CC)C2)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H80O17/c1-13-25(2)44(52)62-29(6)47(53)18-19-49(55)46(47,9)37(63-30(7)50)24-36-45(8)16-15-32(20-31(45)14-17-48(36,49)54)64-38-22-34(57-11)42(27(4)60-38)66-40-23-35(58-12)43(28(5)61-40)65-39-21-33(56-10)41(51)26(3)59-39/h13,26-29,31-43,51,53-55H,14-24H2,1-12H3

> <INCHI_KEY>
SFSFMIYWQJWTJB-UHFFFAOYSA-N

> <FORMULA>
C49H80O17

> <MOLECULAR_WEIGHT>
941.162

> <EXACT_MASS>
940.539551116

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
104.05603730761538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[16-(acetyloxy)-10,11,14-trihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl 2-methylbut-2-enoate

> <JCHEM_LOGP>
4.652028458333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178668964753207

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.672778878136022

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4716230350511594

> <JCHEM_POLAR_SURFACE_AREA>
216.58999999999995

> <JCHEM_REFRACTIVITY>
234.88419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[16-(acetyloxy)-10,11,14-trihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.799  -1.928   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.806  -3.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.710  -2.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.233  -1.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.703  -4.012   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.180  -5.460   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.219  -3.741   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.211  -4.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.688  -6.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.839  -6.183   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.725  -1.551   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.294  -9.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.372  -6.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.412  -4.341   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      23.419  -3.164   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      26.920  -5.247   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.436  -4.976   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.960  -3.528   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      30.475  -3.257   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      31.468  -4.434   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.967  -2.351   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.490  -0.902   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.451  -2.622   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.458  -1.444   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      25.928  -4.070   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.351  -9.592   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      22.842  -8.686   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.245  -8.229   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.206  -9.949   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   65                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   65                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   58                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   56                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   54                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   53                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   51                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   50                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38                                                       
CONECT   48   36   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   31                                                       
CONECT   51   29   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   24                                                       
CONECT   54   22   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   20   57   58                                             
CONECT   57   56                                                            
CONECT   58   56   16   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   60   10   14   66                                             
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Value	Source
1-[16-(Acetyloxy)-10,11,14-trihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]ethyl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₄₉H₈₀O₁₇

Average Mass

941.1620 Da

Monoisotopic Mass

940.53955 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2OC)OC2C(C)OC(CC2OC)OC2CCC3(C)C(CCC4(O)C3CC(OC(C)=O)C3(C)C(O)(CCC43O)C(C)OC(=O)C(C)=CC)C2)OC(C)C1O

InChI Identifier

InChI=1S/C49H80O17/c1-13-25(2)44(52)62-29(6)47(53)18-19-49(55)46(47,9)37(63-30(7)50)24-36-45(8)16-15-32(20-31(45)14-17-48(36,49)54)64-38-22-34(57-11)42(27(4)60-38)66-40-23-35(58-12)43(28(5)61-40)65-39-21-33(56-10)41(51)26(3)59-39/h13,26-29,31-43,51,53-55H,14-24H2,1-12H3

InChI Key

SFSFMIYWQJWTJB-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
Marsdenia tomentosa	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Steroid ester
Pregnane-skeleton
Hydroxysteroid
17-hydroxysteroid
14-hydroxysteroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Tertiary alcohol
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
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

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

163105956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate (NP0293616)

MOL for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

3D MOL for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

3D SDF for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

3D-SDF for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

PDB for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

3D PDB for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

SMILES for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

INCHI for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

Structure for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)

3D Structure for NP0293616 (1-[11-(acetyloxy)-1,3a,3b-trihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl 2-methylbut-2-enoate)