NP-MRD: Showing NP-Card for (1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione (NP0165320)

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Record Information

Version

2.0

Created at

2022-09-03 00:25:22 UTC

Updated at

2022-09-03 00:25:22 UTC

NP-MRD ID

NP0165320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione

Description

(1R,2R,5R,10R,11S,14R,15S)-14-acetyl-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-12,17-dione 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. (1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione is found in Digitalis purpurea. Based on a literature review very few articles have been published on (1R,2R,5R,10R,11S,14R,15S)-14-acetyl-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-12,17-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202252D          

 37 41  0  0  1  0            999 V2000
    0.1988   -3.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032202252D          

 37 41  0  0  1  0            999 V2000
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    6.8714   -2.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7942   -2.0864    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 32  1  1  0  0  0
 19 34  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 11 35  1  0  0  0  0
  9 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0165320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@H]4[C@@H](CC=C3C2)[C@@H]2C(=O)C[C@](O)(C(C)=O)[C@@]2(C)CC4=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O9/c1-13-22(32)24(35-5)23(33)25(36-13)37-16-8-9-26(3)15(10-16)6-7-17-20(26)18(30)11-27(4)21(17)19(31)12-28(27,34)14(2)29/h6,13,16-17,20-25,32-34H,7-12H2,1-5H3/t13-,16-,17-,20+,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1

> <INCHI_KEY>
MBDYRJBBFJLZNT-LHDDRJPHSA-N

> <FORMULA>
C28H40O9

> <MOLECULAR_WEIGHT>
520.619

> <EXACT_MASS>
520.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.821704976637974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,10R,11S,14R,15S)-14-acetyl-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-12,17-dione

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.0625405276666653

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.628974951708187

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.070463437436278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6160886974959654

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
131.95809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,10R,11S,14R,15S)-14-acetyl-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.371  -7.427   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.364  -6.249   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.841  -4.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.675  -4.530   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.668  -5.707   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.199  -3.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.715  -2.810   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.206  -1.904   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.310  -2.175   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.041   1.308   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.827  -4.110   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.454  -2.845   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.977  -4.294   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.446  -1.668   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.833  -3.624   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.349  -3.895   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   34                                             
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   20   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   19   14                                                  
CONECT   35   16   11                                                       
CONECT   36    9    3   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₉

Average Mass

520.6190 Da

Monoisotopic Mass

520.26723 Da

IUPAC Name

(1R,2R,5R,10R,11S,14R,15S)-14-acetyl-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-12,17-dione

Traditional Name

(1R,2R,5R,10R,11S,14R,15S)-14-acetyl-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-12,17-dione

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@H]4[C@@H](CC=C3C2)[C@@H]2C(=O)C[C@](O)(C(C)=O)[C@@]2(C)CC4=O)[C@@H]1O

InChI Identifier

InChI=1S/C28H40O9/c1-13-22(32)24(35-5)23(33)25(36-13)37-16-8-9-26(3)15(10-16)6-7-17-20(26)18(30)11-27(4)21(17)19(31)12-28(27,34)14(2)29/h6,13,16-17,20-25,32-34H,7-12H2,1-5H3/t13-,16-,17-,20+,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1

InChI Key

MBDYRJBBFJLZNT-LHDDRJPHSA-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
Digitalis purpurea	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
20-oxosteroid
Hydroxysteroid
17-hydroxysteroid
11-oxosteroid
Oxosteroid
15-oxosteroid
Delta-5-steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary alcohol
Ketone
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.76	ALOGPS
logP	1.06	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.96 m³·mol⁻¹	ChemAxon
Polarizability	54.82 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	No	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

162922873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione (NP0165320)

MOL for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

3D MOL for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

3D SDF for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

3D-SDF for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

PDB for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

3D PDB for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

SMILES for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

INCHI for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

Structure for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)

3D Structure for NP0165320 ((1r,3as,3br,7r,9ar,9br,11as)-1-acetyl-7-{[(2s,3r,4s,5s,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-2h,3ah,3bh,4h,6h,7h,8h,9h,9bh,11h-cyclopenta[a]phenanthrene-3,10-dione)