NP-MRD: Showing NP-Card for (2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate (NP0221369)

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Record Information

Version

2.0

Created at

2022-09-05 22:55:31 UTC

Updated at

2022-09-05 22:55:31 UTC

NP-MRD ID

NP0221369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

Description

(2S,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate is found in Ganoderma sinense. Based on a literature review very few articles have been published on (2S,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062200552D          

 59 63  0  0  1  0            999 V2000
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062200552D          

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M  END
> <DATABASE_ID>
NP0221369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@H](OC(=O)C(\CC\C=C(/C)CC\C=C(/C)CO)=C/CC1=CC(O)=CC=C1O)[C@@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C51H74O8/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-21-42(37)55)46(57)59-45(51(9,58)32-53)23-16-35(3)39-24-28-50(8)41-20-22-43-47(4,5)44(56)26-27-48(43,6)40(41)25-29-49(39,50)7/h13-14,17,19-21,25,30,35,39,43,45,52-55,58H,10-12,15-16,18,22-24,26-29,31-32H2,1-9H3/b33-13+,34-14+,36-17-/t35-,39-,43+,45+,48-,49-,50+,51+/m1/s1

> <INCHI_KEY>
XESIYWREAFIQIZ-YNVNTYHESA-N

> <FORMULA>
C51H74O8

> <MOLECULAR_WEIGHT>
815.145

> <EXACT_MASS>
814.538369343

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.20874986836583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

> <JCHEM_LOGP>
9.943766415000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.410882321626334

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.533168089517705

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
240.59780000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

> <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       0.703 -24.148   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.228 -24.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.173 -23.143   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.593 -21.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.538 -20.501   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.958 -19.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.432 -18.864   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.903 -17.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.323 -16.432   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.268 -15.216   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.688 -13.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.162 -13.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.582 -12.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.056 -11.942   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.889 -13.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.414 -12.947   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.360 -14.163   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.995 -11.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.050 -10.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.524 -10.515   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.421  -9.300   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.158 -12.785   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.053 -11.147   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.727  -4.647   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       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.734  -8.617   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.313 -11.668   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.049 -10.353   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.629 -11.779   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.809 -25.785   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.863 -27.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   53                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   51                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   51                                             
CONECT   34   33                                                            
CONECT   35   33   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   38   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   35   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   30   33   52                                             
CONECT   52   51                                                            
CONECT   53   25   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   57                                                       
CONECT   57   56                                                            
CONECT   58    2   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,6R)-1,2-Dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoic acid	Generator

Chemical Formula

C₅₁H₇₄O₈

Average Mass

815.1450 Da

Monoisotopic Mass

814.53837 Da

IUPAC Name

(2S,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@H](OC(=O)C(\CC\C=C(/C)CC\C=C(/C)CO)=C/CC1=CC(O)=CC=C1O)[C@@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C51H74O8/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-21-42(37)55)46(57)59-45(51(9,58)32-53)23-16-35(3)39-24-28-50(8)41-20-22-43-47(4,5)44(56)26-27-48(43,6)40(41)25-29-49(39,50)7/h13-14,17,19-21,25,30,35,39,43,45,52-55,58H,10-12,15-16,18,22-24,26-29,31-32H2,1-9H3/b33-13+,34-14+,36-17-/t35-,39-,43+,45+,48-,49-,50+,51+/m1/s1

InChI Key

XESIYWREAFIQIZ-YNVNTYHESA-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
Ganoderma sinense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
26-hydroxysteroid
25-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
3-oxo-delta-7-steroid
3-oxosteroid
14-alpha-methylsteroid
Oxosteroid
3-oxo-5-alpha-steroid
Delta-7-steroid
Steroid
Long chain fatty alcohol
Prenylbenzoquinol
Fatty alcohol
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	9.94	ChemAxon
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	240.6 m³·mol⁻¹	ChemAxon
Polarizability	95.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

163189948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate (NP0221369)

MOL for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

3D MOL for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

3D SDF for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

3D-SDF for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

PDB for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

3D PDB for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

SMILES for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

INCHI for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

Structure for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)

3D Structure for NP0221369 ((2s,3s,6r)-6-[(1r,3ar,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1,2-dihydroxy-2-methylheptan-3-yl (2z,5e,9e)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate)