NP-MRD: Showing NP-Card for 11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate (NP0288062)

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Record Information

Version

2.0

Created at

2022-09-09 17:36:30 UTC

Updated at

2022-09-09 17:36:30 UTC

NP-MRD ID

NP0288062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate

Description

15-Methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2,4,6-trien-5-yl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate is found in Holarrhena pubescens. 15-Methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2,4,6-trien-5-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    6.5096    1.4514    2.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    1.5565    2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217    2.5055    1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    0.6597    2.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.7785    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    1.5249    2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.6231    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.9884    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.2566   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.1285    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   -0.4316   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -1.0767   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    0.0591   -1.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6267    1.1320   -0.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7119    1.3365    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.9594    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.4540   -0.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5231   -1.3818    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -1.0156   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -0.6737   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -2.0879   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.8539   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -0.4550   -1.6832 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3230    1.9734    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396    0.3913    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    1.8598    3.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    2.0229    3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    2.2208    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.4500    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.1846   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    0.3307   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -1.7081   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.6596   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.5202   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    2.1512   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.4170    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    0.7946    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    1.0063    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    1.5981   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -1.1980    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -1.2753    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -2.4460    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -3.0503   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643   -2.1207   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.9152   -3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.5766   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.1910   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 23 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
 10  5  1  0
  9  8  1  0
 13 14  1  0
 19 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  7 28  1  0
 14 35  1  6
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 23 47  1  6
 22 45  1  0
 22 46  1  0
 21 43  1  0
 21 44  1  0
 13 34  1  6
 12 32  1  0
 12 33  1  0
 11 30  1  0
 11 31  1  0
 10 29  1  0
M  END


  Mrv1533004161519522D          

 23 26  0  0  0  0            999 V2000
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   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
   -0.0976   -2.2077    0.0000 C   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
    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
    3.6826   -2.2576    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
    5.0168   -2.3009    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
    5.2939   -0.8571    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
  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC=C2C3CCC4(C)C(CCC4=O)C3CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3

> <INCHI_KEY>
KDPQTPZDVJHMET-UHFFFAOYSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01885531415486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl acetate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.2198553300000015

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95753456331354

> <JCHEM_PKA_STRONGEST_BASIC>
-6.975918299344983

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.23389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.850  -3.579   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       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.882  -1.600   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
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   14    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   23                                                  
CONECT   23   22    5                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Value	Source
15-Methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl acetic acid	Generator
Acetoxyestrone	MeSH
Estrone acetate	MeSH
Estrone acetic acid	Generator

Chemical Formula

C₂₀H₂₄O₃

Average Mass

312.4090 Da

Monoisotopic Mass

312.17254 Da

IUPAC Name

15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl acetate

Traditional Name

15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC=C2C3CCC4(C)C(CCC4=O)C3CCC2=C1

InChI Identifier

InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3

InChI Key

KDPQTPZDVJHMET-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

Species Name	Source	Reference
Holarrhena pubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrane-skeleton
17-oxosteroid
Oxosteroid
Phenanthrene
Tetralin
Benzenoid
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	3.91	ALOGPS
logP	4.22	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.23 m³·mol⁻¹	ChemAxon
Polarizability	36.02 Å³	ChemAxon
Number of Rings	4	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

3273

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate (NP0288062)

MOL for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D MOL for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D SDF for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D-SDF for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

PDB for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D PDB for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

SMILES for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

INCHI for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

Structure for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D Structure for NP0288062 (11a-methyl-1-oxo-2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)