NP-MRD: Showing NP-Card for (1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0216006)

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Record Information

Version

2.0

Created at

2022-09-05 15:48:45 UTC

Updated at

2022-09-05 15:48:45 UTC

NP-MRD ID

NP0216006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one

Description

Hexanorcucurbitacin F 3-glucopyranoside 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,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one is found in Hemsleya panacis-scandens. Based on a literature review very few articles have been published on Hexanorcucurbitacin F 3-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217482D          

 40 44  0  0  1  0            999 V2000
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 39 40  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052217482D          

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    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9450   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -4.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6935   -5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -4.5536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3177   -5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -3.9229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3813   -4.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 18 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0216006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O10/c1-13(32)21-17(34)10-28(4)19-8-7-14-15(30(19,6)20(35)11-29(21,28)5)9-16(33)25(27(14,2)3)40-26-24(38)23(37)22(36)18(12-31)39-26/h7,15-19,21-26,31,33-34,36-38H,8-12H2,1-6H3/t15-,16+,17-,18-,19+,21+,22-,23+,24-,25-,26+,28+,29-,30+/m1/s1

> <INCHI_KEY>
KNYPXYHITWSAJX-AYODMABVSA-N

> <FORMULA>
C30H46O10

> <MOLECULAR_WEIGHT>
566.688

> <EXACT_MASS>
566.309097681

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.768804283970454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,10S,11S,13R,14R,15R)-14-acetyl-4,13-dihydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_LOGP>
-0.11945443199999903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.148467466515573

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20412656190607

> <JCHEM_PKA_STRONGEST_BASIC>
-2.912147727328753

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
143.08500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,10S,11S,13R,14R,15R)-14-acetyl-4,13-dihydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.033   0.064   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.490  -5.603   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.497  -6.781   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.021  -8.229   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.028  -9.406   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.512  -9.135   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.536  -8.500   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.060  -9.949   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.529  -7.323   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.045  -7.594   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.006  -5.874   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.999  -4.697   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   39                                             
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   18   13   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   14   10   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    4    8   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₁₀

Average Mass

566.6880 Da

Monoisotopic Mass

566.30910 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C30H46O10/c1-13(32)21-17(34)10-28(4)19-8-7-14-15(30(19,6)20(35)11-29(21,28)5)9-16(33)25(27(14,2)3)40-26-24(38)23(37)22(36)18(12-31)39-26/h7,15-19,21-26,31,33-34,36-38H,8-12H2,1-6H3/t15-,16+,17-,18-,19+,21+,22-,23+,24-,25-,26+,28+,29-,30+/m1/s1

InChI Key

KNYPXYHITWSAJX-AYODMABVSA-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
Hemsleya panacis-scandens	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

Diterpene glycoside
Steroidal glycoside
20-oxosteroid
Diterpenoid
14-alpha-methylsteroid
2-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Delta-5-steroid
Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
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

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

101690657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one (NP0216006)

MOL for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D MOL for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D SDF for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D-SDF for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

PDB for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D PDB for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

SMILES for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

INCHI for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

Structure for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)

3D Structure for NP0216006 ((1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-acetyl-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-10-one)