NP-MRD: Showing NP-Card for 3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate (NP0214604)

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Record Information

Version

2.0

Created at

2022-09-05 13:57:04 UTC

Updated at

2022-09-05 13:57:04 UTC

NP-MRD ID

NP0214604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate

Description

5,11-Dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-4-yl acetate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 5,11-Dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517172D          

 31 35  0  0  0  0            999 V2000
   -1.6931   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
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  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
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  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 26 31  1  0  0  0  0
M  END

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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    4.5701    0.9606    2.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8143   -0.9154   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    0.1862    0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8697    0.4859   -0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7394   -0.6690   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199   -1.0250   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337   -2.2137   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -2.8701   -2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143   -2.5472   -0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148   -1.6285    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    1.2644   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    2.2824   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.5315    0.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1233    2.1828    1.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0629   -1.8199    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0160    2.5027   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1362    1.9589    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838    0.0944   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0
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 30 19  1  0
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M  END


  Mrv1533004191517172D          

 31 35  0  0  0  0            999 V2000
   -1.6931   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0214604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2(C)C3CCC4(C)C(CCC4(O)C3CCC2=CC1O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-14(26)31-21-12-23(2)16(11-20(21)27)4-5-19-18(23)6-8-24(3)17(7-9-25(19,24)29)15-10-22(28)30-13-15/h10-11,17-21,27,29H,4-9,12-13H2,1-3H3

> <INCHI_KEY>
YUMMGXLKDXXRGS-UHFFFAOYSA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.541

> <EXACT_MASS>
430.235538815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21740695093493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-4-yl acetate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.1839043689999995

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.793085368382275

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182636066681699

> <JCHEM_PKA_STRONGEST_BASIC>
0.26887288748506155

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
114.84959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.168  -1.766   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.691  -3.215   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.652  -1.495   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   22                                             
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    7   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    5   25                                                  
CONECT   25   24                                                            
CONECT   26   14   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Value	Source
5,11-Dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadec-6-en-4-yl acetic acid	Generator
5,11-Dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-4-yl acetic acid	Generator

Chemical Formula

C₂₅H₃₄O₆

Average Mass

430.5410 Da

Monoisotopic Mass

430.23554 Da

IUPAC Name

5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-4-yl acetate

Traditional Name

5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2(C)C3CCC4(C)C(CCC4(O)C3CCC2=CC1O)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C25H34O6/c1-14(26)31-21-12-23(2)16(11-20(21)27)4-5-19-18(23)6-8-24(3)17(7-9-25(19,24)29)15-10-22(28)30-13-15/h10-11,17-21,27,29H,4-9,12-13H2,1-3H3

InChI Key

YUMMGXLKDXXRGS-UHFFFAOYSA-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 steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Steroid ester
Androgen-skeleton
Androstane-skeleton
3-hydroxy-delta-4-steroid
3-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen 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	1.97	ALOGPS
logP	2.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	114.85 m³·mol⁻¹	ChemAxon
Polarizability	46.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate (NP0214604)

MOL for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

3D MOL for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

3D SDF for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

3D-SDF for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

PDB for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

3D PDB for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

SMILES for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

INCHI for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

Structure for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)

3D Structure for NP0214604 (3a,7-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-1h,2h,3h,3bh,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-8-yl acetate)