NP-MRD: Showing NP-Card for (2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate (NP0185735)

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Record Information

Version

2.0

Created at

2022-09-04 01:15:55 UTC

Updated at

2022-09-04 01:15:55 UTC

NP-MRD ID

NP0185735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate

Description

(2R,3S)-3-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-14-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. (2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate is found in Petunia integrifolia. Based on a literature review very few articles have been published on (2R,3S)-3-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-14-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042203152D          

 40 45  0  0  1  0            999 V2000
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 24 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042203152D          

 40 45  0  0  1  0            999 V2000
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    3.0639   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084   -4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365   -3.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20  2  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 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
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0185735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@@H](C[C@]1(C)OC1(C)C)OC(=O)C1=CC=CN=C1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H45NO5/c1-20(28(18-34(6)31(2,3)40-34)39-30(38)21-8-7-15-35-19-21)24-9-10-25-29-26(12-14-33(24,25)5)32(4)13-11-23(36)16-22(32)17-27(29)37/h7-8,11,13,15-16,19-20,24-29,37H,9-10,12,14,17-18H2,1-6H3/t20-,24+,25-,26-,27+,28+,29-,32-,33+,34-/m0/s1

> <INCHI_KEY>
MDUKOTUMOLLGQF-XPCGKLLESA-N

> <FORMULA>
C34H45NO5

> <MOLECULAR_WEIGHT>
547.736

> <EXACT_MASS>
547.329773553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.183776856943055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
5.161524238666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.874417154906638

> <JCHEM_PKA_STRONGEST_BASIC>
3.241092975712519

> <JCHEM_POLAR_SURFACE_AREA>
89.02

> <JCHEM_REFRACTIVITY>
155.7906

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.776  -3.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.196  -4.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.690  -4.220   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.500  -5.363   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.138  -6.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.215  -7.621   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.719  -6.681   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.247  -4.122   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.772  -3.912   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.353  -2.485   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.717  -5.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.137  -6.554   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.082  -7.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.608  -7.559   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      15.188  -6.133   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    5    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    2   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   39                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   20   29                                             
CONECT   29   28                                                            
CONECT   30   25   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   24   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S)-3-[(1S,2R,9R,10S,11S,14R,15R)-9-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₄H₄₅NO₅

Average Mass

547.7360 Da

Monoisotopic Mass

547.32977 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](C[C@]1(C)OC1(C)C)OC(=O)C1=CC=CN=C1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C34H45NO5/c1-20(28(18-34(6)31(2,3)40-34)39-30(38)21-8-7-15-35-19-21)24-9-10-25-29-26(12-14-33(24,25)5)32(4)13-11-23(36)16-22(32)17-27(29)37/h7-8,11,13,15-16,19-20,24-29,37H,9-10,12,14,17-18H2,1-6H3/t20-,24+,25-,26-,27+,28+,29-,32-,33+,34-/m0/s1

InChI Key

MDUKOTUMOLLGQF-XPCGKLLESA-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
Petunia integrifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholestane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Hydroxysteroid
7-hydroxysteroid
Delta-1,4-steroid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Cyclic alcohol
Heteroaromatic compound
Ketone
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Oxirane
Ether
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

162887763

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate (NP0185735)

MOL for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

3D MOL for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

3D SDF for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

3D-SDF for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

PDB for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

3D PDB for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

SMILES for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

INCHI for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

Structure for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)

3D Structure for NP0185735 ((2r,3s)-3-[(1r,3as,3bs,4r,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl pyridine-3-carboxylate)