NP-MRD: Showing NP-Card for (1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate (NP0225390)

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Record Information

Version

2.0

Created at

2022-09-06 04:06:05 UTC

Updated at

2022-09-06 04:06:05 UTC

NP-MRD ID

NP0225390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate

Description

(1S)-1-[(1S,2R,5S,10R,11S,14S,15S,16R)-11,14,16-trihydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl 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. (1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate is found in Cynanchum formosanum. Based on a literature review very few articles have been published on (1S)-1-[(1S,2R,5S,10R,11S,14S,15S,16R)-11,14,16-trihydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206062D          

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M  END

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M  END


  Mrv1652309062206062D          

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    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6255   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4736   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    1.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0225390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@@H]4CC=C3C2)[C@H](C)OC(C)=O)O[C@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O9/c1-16-26(33)23(36-6)15-25(37-16)39-20-9-10-27(4)19(13-20)7-8-21-22(27)14-24(32)28(5)29(34,11-12-30(21,28)35)17(2)38-18(3)31/h7,16-17,20-26,32-35H,8-15H2,1-6H3/t16-,17+,20+,21-,22+,23-,24-,25+,26-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
WUYGWRYKZZPNFN-IOKATGEWSA-N

> <FORMULA>
C30H48O9

> <MOLECULAR_WEIGHT>
552.705

> <EXACT_MASS>
552.329833126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.94255729815262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1S,2R,5S,10R,11S,14S,15S,16R)-11,14,16-trihydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl acetate

> <JCHEM_LOGP>
1.3972262719999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.447611551082456

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.903010873844948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0084796741602124

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
142.31009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1S,2R,5S,10R,11S,14S,15S,16R)-11,14,16-trihydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl acetate

> <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      15.490  -5.117   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  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.034  -1.800   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.407  -0.535   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.884  -1.984   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.414   0.642   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.938   2.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.055   3.268   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.454   2.361   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   32                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   20   33                                             
CONECT   33   32                                                            
CONECT   34   12    7                                                       
CONECT   35    5   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1S)-1-[(1S,2R,5S,10R,11S,14S,15S,16R)-11,14,16-Trihydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]ethyl acetic acid	Generator

Chemical Formula

C₃₀H₄₈O₉

Average Mass

552.7050 Da

Monoisotopic Mass

552.32983 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@@H]4CC=C3C2)[C@H](C)OC(C)=O)O[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C30H48O9/c1-16-26(33)23(36-6)15-25(37-16)39-20-9-10-27(4)19(13-20)7-8-21-22(27)14-24(32)28(5)29(34,11-12-30(21,28)35)17(2)38-18(3)31/h7,16-17,20-26,32-35H,8-15H2,1-6H3/t16-,17+,20+,21-,22+,23-,24-,25+,26-,27+,28-,29-,30+/m1/s1

InChI Key

WUYGWRYKZZPNFN-IOKATGEWSA-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
Cynanchum formosanum	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
Pregnane-skeleton
Steroid ester
12-hydroxysteroid
14-hydroxysteroid
17-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.4	ChemAxon
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.31 m³·mol⁻¹	ChemAxon
Polarizability	61.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

162953072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate (NP0225390)

MOL for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

3D MOL for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

3D SDF for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

3D-SDF for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

PDB for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

3D PDB for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

SMILES for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

INCHI for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

Structure for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)

3D Structure for NP0225390 ((1s)-1-[(1s,3as,3br,7s,9ar,9bs,11r,11as)-1,3a,11-trihydroxy-7-{[(2r,4r,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl acetate)