NP-MRD: Showing NP-Card for (2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid (NP0320643)

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Record Information

Version

2.0

Created at

2022-09-11 22:24:36 UTC

Updated at

2022-09-11 22:24:36 UTC

NP-MRD ID

NP0320643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid

Description

(2E,4E,6E)-7-[(2'S,3R,4'bS,6'R,7'R,8'S,8'aS,10'aR)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on (2E,4E,6E)-7-[(2'S,3R,4'bS,6'R,7'R,8'S,8'aS,10'aR)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122200242D          

 38 41  0  0  1  0            999 V2000
   -2.1338   -2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0532   -3.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8454   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -4.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122200242D          

 38 41  0  0  1  0            999 V2000
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   -2.4564   -5.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201   -5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -5.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -4.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 27 26  1  1  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H](C[C@H]2[C@H](C=C[C@H]3C[C@@H](\C=C\C=C\C=C\C(O)=O)[C@@]4(C(=O)OC(=C)C4=O)C(=O)C23C)[C@@H]1O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O9/c1-15-22(38-17(3)30)14-21-20(24(15)33)12-11-18-13-19(9-7-5-6-8-10-23(31)32)29(26(35)28(18,21)4)25(34)16(2)37-27(29)36/h5-12,15,18-22,24,33H,2,13-14H2,1,3-4H3,(H,31,32)/b6-5+,9-7+,10-8+/t15-,18-,19+,20-,21-,22+,24+,28?,29-/m0/s1

> <INCHI_KEY>
BWLNMHRUYCQUPW-XABWOPFTSA-N

> <FORMULA>
C29H32O9

> <MOLECULAR_WEIGHT>
524.566

> <EXACT_MASS>
524.20463261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.57223519527675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-7-[(2'S,3R,4'bS,6'R,7'R,8'S,8'aS,10'aR)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

> <JCHEM_LOGP>
3.181313106333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.553154930685995

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.569172617780562

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9942500333376545

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
140.00160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-[(2'S,3R,4'bS,6'R,7'R,8'S,8'aS,10'aR)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.983  -5.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.444  -5.234   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.500  -4.017   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.051  -4.538   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.222  -3.673   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.099  -6.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.578  -6.508   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.522  -7.725   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.326  -5.496   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.996  -4.109   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.543  -6.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.752  -4.913   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.969  -5.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.178  -4.331   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.604  -3.749   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.812  -2.223   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.238  -1.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.447  -0.116   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.455  -2.585   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.821  -4.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.246  -4.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.612  -6.219   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.829  -7.162   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.186  -6.801   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.978  -8.327   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.552  -8.909   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.335  -7.965   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.909  -8.547   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.308  -7.604   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.734  -8.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.942  -9.711   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.368 -10.294   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.585  -9.350   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.011  -9.932   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.228  -8.988   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.654  -9.570   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.862 -11.096   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.871  -8.627   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9   29                                             
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   27                                             
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   13   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   11   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    6   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(2E,4E,6E)-7-[(2's,3R,4'BS,6'r,7'r,8's,8'AS,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoate	Generator

Chemical Formula

C₂₉H₃₂O₉

Average Mass

524.5660 Da

Monoisotopic Mass

524.20463 Da

IUPAC Name

Traditional Name

(2E,4E,6E)-7-[(2'S,3R,4'bS,6'R,7'R,8'S,8'aS,10'aR)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H](C[C@H]2[C@H](C=C[C@H]3C[C@@H](\C=C\C=C\C=C\C(O)=O)[C@@]4(C(=O)OC(=C)C4=O)C(=O)C23C)[C@@H]1O)OC(C)=O

InChI Identifier

InChI=1S/C29H32O9/c1-15-22(38-17(3)30)14-21-20(24(15)33)12-11-18-13-19(9-7-5-6-8-10-23(31)32)29(26(35)28(18,21)4)25(34)16(2)37-27(29)36/h5-12,15,18-22,24,33H,2,13-14H2,1,3-4H3,(H,31,32)/b6-5+,9-7+,10-8+/t15-,18-,19+,20-,21-,22+,24+,28?,29-/m0/s1

InChI Key

BWLNMHRUYCQUPW-XABWOPFTSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Tricarboxylic acid or derivatives
3-furanone
Tetrahydrofuran
Enol ester
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.18	ChemAxon
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140 m³·mol⁻¹	ChemAxon
Polarizability	53.57 Å³	ChemAxon
Number of Rings	4	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

163188815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid (NP0320643)

MOL for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

3D MOL for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

3D SDF for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

3D-SDF for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

PDB for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

3D PDB for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

SMILES for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

INCHI for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

Structure for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)

3D Structure for NP0320643 ((2e,4e,6e)-7-[(2's,3r,4'bs,6'r,7'r,8's,8'as,10'ar)-6'-(acetyloxy)-8'-hydroxy-4'a,7'-dimethyl-5-methylidene-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'h-spiro[oxolane-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid)