NP-MRD: Showing NP-Card for 1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate (NP0193546)

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Record Information

Version

2.0

Created at

2022-09-04 11:01:17 UTC

Updated at

2022-09-04 11:01:17 UTC

NP-MRD ID

NP0193546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate

Description

14-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl 4-hydroxybenzoate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate is found in Solanum virginianum. Based on a literature review very few articles have been published on 14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213012D          

 42 46  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652309042213012D          

 42 46  0  0  0  0            999 V2000
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2943   -0.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 12 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC(O)C(C)C1CCC2C3=CC(=O)C4C(C)C(CCC4(C)C3CCC12C)OC(=O)C1=CC=C(O)C=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O5/c1-8-24(21(2)3)19-31(39)22(4)28-13-14-29-27-20-32(40)34-23(5)33(42-35(41)25-9-11-26(38)12-10-25)16-18-37(34,7)30(27)15-17-36(28,29)6/h9-12,20-24,28-31,33-34,38-39H,8,13-19H2,1-7H3

> <INCHI_KEY>
ZWTFLEDANUBHKP-UHFFFAOYSA-N

> <FORMULA>
C37H54O5

> <MOLECULAR_WEIGHT>
578.834

> <EXACT_MASS>
578.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.76211608824605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl 4-hydroxybenzoate

> <JCHEM_LOGP>
8.528913951333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.884224176067445

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496679054536203

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6624202973739567

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
168.27710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl 4-hydroxybenzoate

> <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       9.574 -10.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.377  -0.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.893  -0.445   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.441   0.368   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.433  -0.809   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.949  -0.538   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.394  -2.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   33                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   20   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   17   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   13   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   12    9   39                                             
CONECT   39   38                                                            
CONECT   40    3   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
14-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₅₄O₅

Average Mass

578.8340 Da

Monoisotopic Mass

578.39712 Da

IUPAC Name

14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl 4-hydroxybenzoate

Traditional Name

14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CCC(CC(O)C(C)C1CCC2C3=CC(=O)C4C(C)C(CCC4(C)C3CCC12C)OC(=O)C1=CC=C(O)C=C1)C(C)C

InChI Identifier

InChI=1S/C37H54O5/c1-8-24(21(2)3)19-31(39)22(4)28-13-14-29-27-20-32(40)34-23(5)33(42-35(41)25-9-11-26(38)12-10-25)16-18-37(34,7)30(27)15-17-36(28,29)6/h9-12,20-24,28-31,33-34,38-39H,8,13-19H2,1-7H3

InChI Key

ZWTFLEDANUBHKP-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
Solanum virginianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Ecdysteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
Hydroxysteroid
Oxosteroid
6-oxosteroid
Delta-7-steroid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	8.53	ChemAxon
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-0.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.28 m³·mol⁻¹	ChemAxon
Polarizability	67.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

163032895

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate (NP0193546)

MOL for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

3D MOL for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

3D SDF for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

3D-SDF for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

PDB for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

3D PDB for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

SMILES for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

INCHI for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

Structure for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)

3D Structure for NP0193546 (1-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 4-hydroxybenzoate)