NP-MRD: Showing NP-Card for 4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one (NP0259686)

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Record Information

Version

2.0

Created at

2022-09-08 01:38:32 UTC

Updated at

2022-09-08 01:38:32 UTC

NP-MRD ID

NP0259686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one

Description

4-[(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]-2,5-dihydrofuran-2-one 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. 4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one is found in Gomphocarpus sinaicus. Based on a literature review very few articles have been published on 4-[(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203382D          

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M  END

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M  END


  Mrv1652309082203382D          

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    9.0171   -3.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
  6 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3C(=CC[C@H]4C[C@H](CC[C@]34CO)O[C@@H]3OC(O)[C@H](O)C(O)[C@@H]3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O10/c1-26-7-5-18-19(28(26,35)9-6-17(26)14-10-20(30)36-12-14)3-2-15-11-16(4-8-27(15,18)13-29)37-25-23(33)21(31)22(32)24(34)38-25/h3,10,15-18,21-25,29,31-35H,2,4-9,11-13H2,1H3/t15-,16-,17+,18-,21?,22+,23-,24?,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
FQCNSQJHPSOGHM-CKORDJMKSA-N

> <FORMULA>
C28H40O10

> <MOLECULAR_WEIGHT>
536.618

> <EXACT_MASS>
536.262147488

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.672291868787056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-0.04576696633333377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.221385931846939

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.178413911283754

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04638210824856914

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
133.66899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.210  -7.342   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.886  -9.746   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.720  -7.261   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28   32                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   22                                                  
CONECT   22   21                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    9    5   26                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    6    2   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₁₀

Average Mass

536.6180 Da

Monoisotopic Mass

536.26215 Da

IUPAC Name

4-[(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3C(=CC[C@H]4C[C@H](CC[C@]34CO)O[C@@H]3OC(O)[C@H](O)C(O)[C@@H]3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

InChI Identifier

InChI=1S/C28H40O10/c1-26-7-5-18-19(28(26,35)9-6-17(26)14-10-20(30)36-12-14)3-2-15-11-16(4-8-27(15,18)13-29)37-25-23(33)21(31)22(32)24(34)38-25/h3,10,15-18,21-25,29,31-35H,2,4-9,11-13H2,1H3/t15-,16-,17+,18-,21?,22+,23-,24?,25+,26+,27+,28-/m0/s1

InChI Key

FQCNSQJHPSOGHM-CKORDJMKSA-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
Gomphocarpus sinaicus	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
Steroid lactone
19-hydroxysteroid
Androstane-skeleton
Hydroxysteroid
14-hydroxysteroid
Delta-7-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-0.046	ChemAxon
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-0.046	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.67 m³·mol⁻¹	ChemAxon
Polarizability	56.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

162817531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one (NP0259686)

MOL for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D MOL for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D SDF for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D-SDF for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

PDB for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D PDB for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

SMILES for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

INCHI for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

Structure for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D Structure for NP0259686 (4-[(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2r,3s,5r)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)