NP-MRD: Showing NP-Card for (2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid (NP0205659)

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Record Information

Version

2.0

Created at

2022-09-05 01:37:04 UTC

Updated at

2022-09-05 01:37:05 UTC

NP-MRD ID

NP0205659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid

Description

CHEMBL3307122 belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position. Based on a literature review very few articles have been published on CHEMBL3307122.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203372D          

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M  END

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M  END


  Mrv1652309052203372D          

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   -1.6500   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -6.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  1  0  0  0
 10 37  2  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0205659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](N1CC(CC[C@H]2\C(CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)=C\OS(O)(=O)=O)=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H47NO7S/c1-19(2)26(27(33)34)31-17-20(16-25(31)32)8-10-22-21(18-38-39(35,36)37)9-11-24-29(22,5)15-12-23-28(3,4)13-7-14-30(23,24)6/h16,18-19,22-24,26H,7-15,17H2,1-6H3,(H,33,34)(H,35,36,37)/b21-18+/t22-,23-,24-,26-,29+,30-/m0/s1

> <INCHI_KEY>
PYLNOJGNKMCWPS-SEUBVADGSA-N

> <FORMULA>
C30H47NO7S

> <MOLECULAR_WEIGHT>
565.77

> <EXACT_MASS>
565.307324031

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.26625050303052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(4-{2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-tetradecahydrophenanthren-1-yl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid

> <JCHEM_LOGP>
4.100584548523579

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.750207729034591

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.31579853364041

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2825528055866896

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000001

> <JCHEM_REFRACTIVITY>
149.56590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-{2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5H-pyrrol-1-yl)-3-methylbutanoic acid

> <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      -7.343 -12.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.936 -11.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.690 -12.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.775 -10.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.021  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.860  -7.708   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.428  -9.866   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -4.368  -9.518   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.048  -8.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.516  -7.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.746  -6.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.516  -2.516   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -1.746  -1.183   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -0.413  -1.953   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.080  -0.413   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.976   0.151   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.171  -5.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.456  -6.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -6.517   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.890  -9.258   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.034 -10.288   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.873 -11.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   13   23   36                                             
CONECT   36   35                                                            
CONECT   37   10   38                                                       
CONECT   38   37    8   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₇NO₇S

Average Mass

565.7700 Da

Monoisotopic Mass

565.30732 Da

IUPAC Name

(2S)-2-(4-{2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-tetradecahydrophenanthren-1-yl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid

Traditional Name

(2S)-2-(4-{2-[(1R,2E,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5H-pyrrol-1-yl)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N1CC(CC[C@H]2\C(CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)=C\OS(O)(=O)=O)=CC1=O)C(O)=O

InChI Identifier

InChI=1S/C30H47NO7S/c1-19(2)26(27(33)34)31-17-20(16-25(31)32)8-10-22-21(18-38-39(35,36)37)9-11-24-29(22,5)15-12-23-28(3,4)13-7-14-30(23,24)6/h16,18-19,22-24,26H,7-15,17H2,1-6H3,(H,33,34)(H,35,36,37)/b21-18+/t22-,23-,24-,26-,29+,30-/m0/s1

InChI Key

PYLNOJGNKMCWPS-SEUBVADGSA-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 cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Cheilanthane sesterterpenoids

Alternative Parents

Substituents

Cheilanthane sesterterpenoid
Steroid
Hydrophenanthrene
Phenanthrene
Valine or derivatives
Sulfated fatty acid
Alpha-amino acid or derivatives
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Pyrroline
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen 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	4.1	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.57 m³·mol⁻¹	ChemAxon
Polarizability	62.27 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

32674958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90683096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid (NP0205659)

MOL for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

3D MOL for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

3D SDF for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

3D-SDF for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

PDB for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

3D PDB for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

SMILES for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

INCHI for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

Structure for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)

3D Structure for NP0205659 ((2s)-2-(4-{2-[(1r,2e,4ar,4bs,8as,10as)-4b,8,8,10a-tetramethyl-2-[(sulfooxy)methylidene]-decahydrophenanthren-1-yl]ethyl}-2-oxo-5h-pyrrol-1-yl)-3-methylbutanoic acid)